1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid

C13H15FO4S — CID 43519393

IUPAC1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCC1
InChIInChI=1S/C13H15FO4S/c14-10-6-2-3-7-11(10)19(17,18)13(12(15)16)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,15,16)
InChIKeyZSXRHVXSMUMBJS-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid

1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 43519393) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID43519393
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Name1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCC1
InChIInChI=1S/C13H15FO4S/c14-10-6-2-3-7-11(10)19(17,18)13(12(15)16)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,15,16)
InChIKeyZSXRHVXSMUMBJS-UHFFFAOYSA-N
XLogP2.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid (CID 43519393) is 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is ZSXRHVXSMUMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c14-10-6-2-3-7-11(10)19(17,18)13(12(15)16)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,15,16).
What are the key properties of 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43519393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).