2-methylcyclopropane-1-sulfonic acid

C4H8O3S — CID 174740813

IUPAC2-methylcyclopropane-1-sulfonic acid
SMILESCC1CC1S(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-3-2-4(3)8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)
InChIKeyNKVQQPQPNMFAPW-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.28
Rot. Bonds1

About 2-methylcyclopropane-1-sulfonic acid

2-methylcyclopropane-1-sulfonic acid (PubChem CID 174740813) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 2-methylcyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylcyclopropane-1-sulfonic acid
PubChem CID174740813
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name2-methylcyclopropane-1-sulfonic acid
SMILESCC1CC1S(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-3-2-4(3)8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)
InChIKeyNKVQQPQPNMFAPW-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclopropane-1-sulfonic acid?
The IUPAC name of 2-methylcyclopropane-1-sulfonic acid (CID 174740813) is 2-methylcyclopropane-1-sulfonic acid.
What is the SMILES notation for 2-methylcyclopropane-1-sulfonic acid?
The canonical SMILES for 2-methylcyclopropane-1-sulfonic acid is CC1CC1S(=O)(=O)O.
What is the InChIKey of 2-methylcyclopropane-1-sulfonic acid?
The InChIKey is NKVQQPQPNMFAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-3-2-4(3)8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7).
What are the key properties of 2-methylcyclopropane-1-sulfonic acid?
2-methylcyclopropane-1-sulfonic acid has a molecular weight of 136.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopropane-1-sulfonic acid is sourced from PubChem (CID 174740813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).