Structure & Deep Data of Sec-Butyl methanesulfonate (C5H12O3S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The sec-Butyl methanesulfonate molecule contains a total of 20 bond(s). There are 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), and 1 sulfonate(s) (thio-/dithio-). Images of the chemical structure of sec-Butyl methanesulfonate are given below:

The 2D chemical structure image of sec-Butyl methanesulfonate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of sec-Butyl methanesulfonate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of sec-Butyl methanesulfonate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of sec-Butyl methanesulfonate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Sec-Butyl methanesulfonate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of sec-Butyl methanesulfonate

  The SMILES string of sec-Butyl methanesulfonate is CCC(C)OS(C)(=O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the sec-Butyl methanesulfonate.

• Structure Data File (SDF/MOL File) of sec-Butyl methanesulfonate

  The structure data file (SDF/MOL File) of sec-Butyl methanesulfonate is available for download in the SDF page of sec-Butyl methanesulfonate, which provides the information about the atoms, bonds, connectivity and coordinates of sec-Butyl methanesulfonate. The sec-Butyl methanesulfonate structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of sec-Butyl methanesulfonate

  The molecular formula of sec-Butyl methanesulfonate is available in chemical formula page of sec-Butyl methanesulfonate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of sec-Butyl methanesulfonate

  The molecular weight of sec-Butyl methanesulfonate is available in molecular weight page of sec-Butyl methanesulfonate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of sec-Butyl methanesulfonate

  The sec-Butyl methanesulfonate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of sec-Butyl methanesulfonate including the various registry numbers, if available:

  • BBV-38280478
  • Methanesulfonic acid 1-methylpropyl ester
  • MFCD01715284
  • sec-Butyl methansulfonate
  • Methanesulfonic acid, 1-methylpropyl ester, (+-)-
  • (R,S)-2-Butyl methanesulfonate
  • (R,S)-2-Butylmethanesulfonate
  • Methanesulfonic acid, sec-butyl ester
  • 2-Butyl methanesulphonate
  • sec-Butyl mesylate

  • Methanesulfonic acid, 1-methylpropyl ester
  • 16156-54-0
  • 2-Butyl methanesulfonate
  • sec-Butyl methanesulfonate

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Sec-Butyl methanesulfonate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of sec-Butyl methanesulfonate?
C5H12O3S
How many atoms and what are the elements included the sec-Butyl methanesulfonate molecule?
21 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the sec-Butyl methanesulfonate structure?
20 bond(s) - 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), and 1 sulfonate(s) (thio-/dithio-)
What’s the sec-Butyl methanesulfonate’s molecular weight?
152.21198 g/mol
What’s the SMILES code of sec-Butyl methanesulfonate?
CCC(C)OS(C)(=O)=O
What’s the InChI string of sec-Butyl methanesulfonate?
InChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,4H2,1-3H3
What’s the InChIKey code of sec-Butyl methanesulfonate?
BQWQGEBNCNNFCI-UHFFFAOYSA-N

12 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).