4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid

C15H13BrO4S — CID 115382215

IUPAC4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(16)6-7-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyIRAQJAQDRDGUHO-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.43
Rot. Bonds4

About 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid

4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid (PubChem CID 115382215) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
PubChem CID115382215
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(16)6-7-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyIRAQJAQDRDGUHO-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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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 115382213
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid (CID 115382215) is 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid is Cc1ccc(CS(=O)(=O)c2cc(Br)ccc2C(=O)O)cc1.
What is the InChIKey of 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is IRAQJAQDRDGUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(16)6-7-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid?
4-bromo-2-[(4-methylphenyl)methylsulfonyl]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 4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 115382215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).