3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid

C15H13BrO4S — CID 43140792

IUPAC3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-5-12(15(17)18)8-14(10)21(19,20)9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyODXFUNORBWPYKF-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.43
Rot. Bonds4

About 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid

3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid (PubChem CID 43140792) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
PubChem CID43140792
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-2-5-12(15(17)18)8-14(10)21(19,20)9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyODXFUNORBWPYKF-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

4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
[4-[(5-tert-butyl-2-methylphenyl)sulfonylmethyl]phenyl]methanol
CID 110004753
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid (CID 43140792) is 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid?
The InChIKey is ODXFUNORBWPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-10-2-5-12(15(17)18)8-14(10)21(19,20)9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid?
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic 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-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid is sourced from PubChem (CID 43140792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).