4-[(2-bromophenyl)sulfonylmethyl]benzoic acid

C14H11BrO4S — CID 43090958

IUPAC4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C14H11BrO4S/c15-12-3-1-2-4-13(12)20(18,19)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyBANCPKBXWGUCKC-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.12
Rot. Bonds4

About 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid

4-[(2-bromophenyl)sulfonylmethyl]benzoic acid (PubChem CID 43090958) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
PubChem CID43090958
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C14H11BrO4S/c15-12-3-1-2-4-13(12)20(18,19)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyBANCPKBXWGUCKC-UHFFFAOYSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766346
5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43345210
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2-benzylsulfonylbenzoic acid
CID 561426
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-(2-bromophenyl)sulfonyl-1-(4-fluorophenyl)ethanone
CID 64642384

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid (CID 43090958) is 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The InChIKey is BANCPKBXWGUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c15-12-3-1-2-4-13(12)20(18,19)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 43090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).