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

C14H16BrFO4S — CID 64748140

IUPAC5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CCC(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CC1
InChIInChI=1S/C14H16BrFO4S/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)
InChIKeyINDIBQLPCPRDRY-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.64
Rot. Bonds3

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

5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid (PubChem CID 64748140) has the molecular formula C14H16BrFO4S and a molecular weight of 379.25 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
PubChem CID64748140
Molecular FormulaC14H16BrFO4S
Molecular Weight379.25 g/mol
Exact Mass377.99
IUPAC Name5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CCC(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CC1
InChIInChI=1S/C14H16BrFO4S/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)
InChIKeyINDIBQLPCPRDRY-UHFFFAOYSA-N
XLogP3.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748338
5-bromo-3-[cyclopentyl(methyl)sulfamoyl]-2-fluorobenzoic acid
CID 43267075
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107215986
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
2-chloro-3-fluoro-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 81451741
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid (CID 64748140) is 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid is CC1CCC(S(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CC1.
What is the InChIKey of 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
The InChIKey is INDIBQLPCPRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO4S/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-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid?
5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid has a molecular weight of 379.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid is sourced from PubChem (CID 64748140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).