4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid

C14H17BrO4S — CID 115382147

IUPAC4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H17BrO4S/c15-11-6-7-12(14(16)17)13(8-11)20(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChIKeyPVJUDMOAGAQDNL-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.50
Rot. Bonds4

About 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid

4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid (PubChem CID 115382147) has the molecular formula C14H17BrO4S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
PubChem CID115382147
Molecular FormulaC14H17BrO4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H17BrO4S/c15-11-6-7-12(14(16)17)13(8-11)20(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChIKeyPVJUDMOAGAQDNL-UHFFFAOYSA-N
XLogP3.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
CID 43323203
1-bromo-3-(cyclohexylmethylsulfonyl)benzene
CID 67130389
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid
CID 115382192

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid (CID 115382147) is 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid?
The InChIKey is PVJUDMOAGAQDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4S/c15-11-6-7-12(14(16)17)13(8-11)20(18,19)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17).
What are the key properties of 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid?
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 115382147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).