4-(4-methoxyphenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 76179
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO3S/c1-17-12-6-2-10(3-7-12)11-4-8-13(9-5-11)18(14,15)16/h2-9H,1H3
• InChIKey: AJWXJCPSCXFPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-methoxyphenyl)benzenesulfonyl chloride
• Synonyms: 4-(4-Methoxyphenyl)benzenesulfonyl chloride; 4′-Methoxybiphenyl-4-sulfonyl chloride; 4'-methoxybiphenyl-4-sulfonyl chloride; 4'-methoxy[1,1'-biphenyl]-4-sulfonyl chloride; [4-(4-methoxyphenyl)phenyl]sulphonyl chloride

Database IDs

• CAS Number: 202752-04-3
• MDL Number: MFCD01631917
• PubChem SID: 162041087
• PubChem CID: 2794750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.409103
• LogD (pH = 7.4): 3.409103
• Log P: 3.409103
• Molar Refractivity: 71.8516 cm^3
• Polarizability: 29.797106 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108 °C
• Partition Coefficient: 3.972

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C13H11ClO3S

DETAILS

Sigma Aldrich - 737380

Packaging
1 g in glass bottle