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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Related Compounds

azane;2-methylcyclopropane-1-sulfonic acid
CID 174740812
cis-(1R,2S)-1-methyl-2-methylsulfonylcyclopropane
CID 89002807
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
CID 14806226
5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 89385600
azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
CID 175027298
(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
CID 5287761
(2,4,5-trimethylcyclohexyl)methanesulfonic acid
CID 135296236
(3-methylcyclopentyl)sulfamic acid
CID 19748602
3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
CID 89040753
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
cyclopropanesulfonic acid
CID 10419166
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812

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).