2-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 10092
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(C)c1c(S(=O)(=O)Cl)cccc1
• Canonical SMILES: CS(=O)(=O)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO4S2/c1-13(9,10)6-4-2-3-5-7(6)14(8,11)12/h2-5H,1H3
• InChIKey: XPJTUCSESGEMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 2-(Methanesulfonyl)benzenesulfonyl chloride; 2-(Methysulfonyl)benzenesulfonyl chloride; 2-(Methylsulfonyl)benzenesulfonyl chloride; 2-Methylsulfonylbenzenesulfonyl chloride; 2-(Chlorosulphonyl)phenyl methyl sulphone; 2-(Methylsulphonyl)benzenesulphonyl chloride 95%; 2-(甲基磺酰)苯磺酰氯化物

Database IDs

• CAS Number: 89265-35-0
• MDL Number: MFCD00216493
• PubChem SID: 160973399
• PubChem CID: 2735178

CALCULATED PROPERTIES

• Acid pKa: 19.527807
• 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: 22.509491 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137°C; 136-137°C; 136-138°C
• Hydrophobicity(logP): -1.471

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%