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

C14H10Br2O4S — CID 102766346

IUPAC3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)c(Br)c1
InChIInChI=1S/C14H10Br2O4S/c15-11-3-1-2-4-13(11)21(19,20)8-10-6-5-9(14(17)18)7-12(10)16/h1-7H,8H2,(H,17,18)
InChIKeyODTPRKOYDMCGME-UHFFFAOYSA-N
MW434.11 g/mol
LogP3.88
Rot. Bonds4

About 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid

3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid (PubChem CID 102766346) has the molecular formula C14H10Br2O4S and a molecular weight of 434.11 g/mol. Its IUPAC name is 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
PubChem CID102766346
Molecular FormulaC14H10Br2O4S
Molecular Weight434.11 g/mol
Exact Mass431.87
IUPAC Name3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)c(Br)c1
InChIInChI=1S/C14H10Br2O4S/c15-11-3-1-2-4-13(11)21(19,20)8-10-6-5-9(14(17)18)7-12(10)16/h1-7H,8H2,(H,17,18)
InChIKeyODTPRKOYDMCGME-UHFFFAOYSA-N
XLogP3.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
3-bromo-4-(3-methylbutan-2-ylsulfonylmethyl)benzoic acid
CID 107746637
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43345210
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid (CID 102766346) is 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
The InChIKey is ODTPRKOYDMCGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O4S/c15-11-3-1-2-4-13(11)21(19,20)8-10-6-5-9(14(17)18)7-12(10)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid?
3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid has a molecular weight of 434.11 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 102766346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).