3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid

C15H13BrO4S — CID 102766341

IUPAC3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-6-13(7-3-10)21(19,20)9-12-5-4-11(15(17)18)8-14(12)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyTVCPMBIZHWEJHF-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.43
Rot. Bonds4

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

3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid (PubChem CID 102766341) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
PubChem CID102766341
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-6-13(7-3-10)21(19,20)9-12-5-4-11(15(17)18)8-14(12)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyTVCPMBIZHWEJHF-UHFFFAOYSA-N
XLogP3.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid (CID 102766341) is 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid?
The InChIKey is TVCPMBIZHWEJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-10-2-6-13(7-3-10)21(19,20)9-12-5-4-11(15(17)18)8-14(12)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid?
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid has a molecular weight of 369.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 102766341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).