5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid

C14H16ClFO4S — CID 64748338

IUPAC5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CCC(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)CC1
InChIInChI=1S/C14H16ClFO4S/c1-8-2-4-10(5-3-8)21(19,20)12-7-9(15)6-11(13(12)16)14(17)18/h6-8,10H,2-5H2,1H3,(H,17,18)
InChIKeyCVTKDBGHLWAPBN-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.53
Rot. Bonds3

About 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid

5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid (PubChem CID 64748338) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
PubChem CID64748338
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Name5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CCC(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)CC1
InChIInChI=1S/C14H16ClFO4S/c1-8-2-4-10(5-3-8)21(19,20)12-7-9(15)6-11(13(12)16)14(17)18/h6-8,10H,2-5H2,1H3,(H,17,18)
InChIKeyCVTKDBGHLWAPBN-UHFFFAOYSA-N
XLogP3.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid (CID 64748338) is 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid is CC1CCC(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)CC1.
What is the InChIKey of 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The InChIKey is CVTKDBGHLWAPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c1-8-2-4-10(5-3-8)21(19,20)12-7-9(15)6-11(13(12)16)14(17)18/h6-8,10H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid has a molecular weight of 334.80 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid is sourced from PubChem (CID 64748338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).