methyl propane-1-sulfonate

C4H10O3S — CID 17602

IUPACmethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC
InChIInChI=1S/C4H10O3S/c1-3-4-8(5,6)7-2/h3-4H2,1-2H3
InChIKeyGBSRRQISIWGCNC-UHFFFAOYSA-N
MW138.19 g/mol
LogP0.37
Rot. Bonds3

About methyl propane-1-sulfonate

methyl propane-1-sulfonate (PubChem CID 17602) has the molecular formula C4H10O3S and a molecular weight of 138.19 g/mol. Its IUPAC name is methyl propane-1-sulfonate.

Molecular Properties

Compound Namemethyl propane-1-sulfonate
PubChem CID17602
Molecular FormulaC4H10O3S
Molecular Weight138.19 g/mol
Exact Mass138.04
IUPAC Namemethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC
InChIInChI=1S/C4H10O3S/c1-3-4-8(5,6)7-2/h3-4H2,1-2H3
InChIKeyGBSRRQISIWGCNC-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl propane-1-sulfonate?
The IUPAC name of methyl propane-1-sulfonate (CID 17602) is methyl propane-1-sulfonate.
What is the SMILES notation for methyl propane-1-sulfonate?
The canonical SMILES for methyl propane-1-sulfonate is CCCS(=O)(=O)OC.
What is the InChIKey of methyl propane-1-sulfonate?
The InChIKey is GBSRRQISIWGCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S/c1-3-4-8(5,6)7-2/h3-4H2,1-2H3.
What are the key properties of methyl propane-1-sulfonate?
methyl propane-1-sulfonate has a molecular weight of 138.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propane-1-sulfonate is sourced from PubChem (CID 17602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).