1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid

C13H15FO4S — CID 43519383

IUPAC1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C13H15FO4S/c14-10-4-6-11(7-5-10)19(17,18)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKeyKBVLCNIYILVXKG-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid

1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 43519383) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID43519383
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Name1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C13H15FO4S/c14-10-4-6-11(7-5-10)19(17,18)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKeyKBVLCNIYILVXKG-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-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid (CID 43519383) is 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is KBVLCNIYILVXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c14-10-4-6-11(7-5-10)19(17,18)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16).
What are the key properties of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid?
1-(4-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-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43519383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).