3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid

C8H13FO4S — CID 84725473

IUPAC3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)CF)C1
InChIInChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-2-6(4-7)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyMMVZGEDNUSKYAB-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.97
Rot. Bonds3

About 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid

3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 84725473) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
PubChem CID84725473
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)CF)C1
InChIInChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-2-6(4-7)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyMMVZGEDNUSKYAB-UHFFFAOYSA-N
XLogP0.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic 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 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid (CID 84725473) is 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(S(=O)(=O)CF)C1.
What is the InChIKey of 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is MMVZGEDNUSKYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-2-6(4-7)8(10)11/h6-7H,1-5H2,(H,10,11).
What are the key properties of 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 84725473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).