2-bromo-5-cyclohexylsulfonylbenzoic acid

C13H15BrO4S — CID 43323171

IUPAC2-bromo-5-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C13H15BrO4S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)
InChIKeyVCQQUGAMEWVWID-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.25
Rot. Bonds3

About 2-bromo-5-cyclohexylsulfonylbenzoic acid

2-bromo-5-cyclohexylsulfonylbenzoic acid (PubChem CID 43323171) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-5-cyclohexylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-cyclohexylsulfonylbenzoic acid
PubChem CID43323171
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Name2-bromo-5-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C13H15BrO4S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)
InChIKeyVCQQUGAMEWVWID-UHFFFAOYSA-N
XLogP3.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
2-bromo-5-[(2,2-dimethylcyclopentyl)sulfamoyl]benzoic acid
CID 79870885
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cyclohexylsulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-cyclohexylsulfonylbenzoic acid (CID 43323171) is 2-bromo-5-cyclohexylsulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-cyclohexylsulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-cyclohexylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)C2CCCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-cyclohexylsulfonylbenzoic acid?
The InChIKey is VCQQUGAMEWVWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16).
What are the key properties of 2-bromo-5-cyclohexylsulfonylbenzoic acid?
2-bromo-5-cyclohexylsulfonylbenzoic acid has a molecular weight of 347.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-cyclohexylsulfonylbenzoic acid is sourced from PubChem (CID 43323171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).