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

C14H11BrO4S — CID 13379043

IUPAC2-[(4-bromophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H11BrO4S/c15-11-7-5-10(6-8-11)9-20(18,19)13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyCHHRBESJGDYHMC-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.12
Rot. Bonds4

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

2-[(4-bromophenyl)methylsulfonyl]benzoic acid (PubChem CID 13379043) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]benzoic acid
PubChem CID13379043
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H11BrO4S/c15-11-7-5-10(6-8-11)9-20(18,19)13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyCHHRBESJGDYHMC-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

2-benzylsulfonylbenzoic acid
CID 561426
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
2-(3-hydroxypropylsulfonyl)benzoic acid
CID 66878034
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587
2-benzylsulfonyl-N-(2-phenylethyl)benzamide
CID 5297896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]benzoic acid (CID 13379043) is 2-[(4-bromophenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]benzoic acid?
The InChIKey is CHHRBESJGDYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c15-11-7-5-10(6-8-11)9-20(18,19)13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]benzoic acid?
2-[(4-bromophenyl)methylsulfonyl]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 2-[(4-bromophenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 13379043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).