2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid

C13H14F2O2S — CID 55179561

IUPAC2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O2S/c14-10-6-5-8(7-11(10)15)18-12-4-2-1-3-9(12)13(16)17/h5-7,9,12H,1-4H2,(H,16,17)
InChIKeyALXWBERACMXCRR-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.70
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid

2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 55179561) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID55179561
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O2S/c14-10-6-5-8(7-11(10)15)18-12-4-2-1-3-9(12)13(16)17/h5-7,9,12H,1-4H2,(H,16,17)
InChIKeyALXWBERACMXCRR-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid (CID 55179561) is 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Sc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is ALXWBERACMXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c14-10-6-5-8(7-11(10)15)18-12-4-2-1-3-9(12)13(16)17/h5-7,9,12H,1-4H2,(H,16,17).
What are the key properties of 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid?
2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 272.32 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55179561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).