4-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 10095
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(C)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO4S2/c1-13(9,10)6-2-4-7(5-3-6)14(8,11)12/h2-5H,1H3
• InChIKey: TYJOQICPGZGYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 4-(Methanesulfonyl)benzenenesulfonyl chloride; 4-(Methylsulfonyl)benzenesulfonyl chloride; 4-Methylsulfonylbenzenesulfonyl chloride; 4-(Chlorosulphonyl)phenyl methyl sulphone; 4-(Methylsulphonyl)benzenesulphonyl chloride; 4-(methylsulfonyl)benzenesulfonyl chloride; 4-甲基磺酰苯磺酰氯; 4-(甲磺酰)苯磺酰氯

Database IDs

• CAS Number: 82964-91-8
• MDL Number: MFCD00216486
• PubChem SID: 160973402; 24879661
• PubChem CID: 2735182

CALCULATED PROPERTIES

• Acid pKa: 19.644678
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7598574
• LogD (pH = 7.4): 0.7598574
• Log P: 0.7598574
• Molar Refractivity: 54.2558 cm^3
• Polarizability: 22.505571 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163°C; 161 - 163°C; 161-163°C; 165-169 °C(lit.); 165-169°C
• Hydrophobicity(logP): -1.471

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 22-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3SO2C6H4SO2Cl

DETAILS

Sigma Aldrich - 557315

Packaging
1, 5 g in glass bottle