3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid

C14H11BrO5S — CID 45329423

IUPAC3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C14H11BrO5S/c1-9-2-5-11(6-3-9)21(18,19)20-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyYUHUGZGONRNINL-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid

3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 45329423) has the molecular formula C14H11BrO5S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID45329423
Molecular FormulaC14H11BrO5S
Molecular Weight371.21 g/mol
Exact Mass369.95
IUPAC Name3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C14H11BrO5S/c1-9-2-5-11(6-3-9)21(18,19)20-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyYUHUGZGONRNINL-UHFFFAOYSA-N
XLogP3.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-bromo-4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
CID 102766341
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
CID 9115345
[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
CID 3114064
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
CID 134717200
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid (CID 45329423) is 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is YUHUGZGONRNINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO5S/c1-9-2-5-11(6-3-9)21(18,19)20-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid?
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 371.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 45329423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).