1-methylcyclopropane-1-sulfonic acid

C4H8O3S — CID 19357137

IUPAC1-methylcyclopropane-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C4H8O3S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H,5,6,7)
InChIKeyMDUMKDKGRGEJKE-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.43
Rot. Bonds1

About 1-methylcyclopropane-1-sulfonic acid

1-methylcyclopropane-1-sulfonic acid (PubChem CID 19357137) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1-methylcyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-methylcyclopropane-1-sulfonic acid
PubChem CID19357137
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1-methylcyclopropane-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C4H8O3S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H,5,6,7)
InChIKeyMDUMKDKGRGEJKE-UHFFFAOYSA-N
XLogP0.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-methylcyclopropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclopropane-1-sulfonic acid?
The IUPAC name of 1-methylcyclopropane-1-sulfonic acid (CID 19357137) is 1-methylcyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-methylcyclopropane-1-sulfonic acid?
The canonical SMILES for 1-methylcyclopropane-1-sulfonic acid is CC1(S(=O)(=O)O)CC1.
What is the InChIKey of 1-methylcyclopropane-1-sulfonic acid?
The InChIKey is MDUMKDKGRGEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H,5,6,7).
What are the key properties of 1-methylcyclopropane-1-sulfonic acid?
1-methylcyclopropane-1-sulfonic acid has a molecular weight of 136.17 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclopropane-1-sulfonic acid is sourced from PubChem (CID 19357137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).