4-(benzenesulfonyl)thiophene-2-sulfonyl chloride

• ChemBase ID: 10289
• Molecular Formular: C10H7ClO4S3
• Molecular Mass: 322.80818
• Monoisotopic Mass: 321.91949938
• SMILES: c1(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)Cl)sc1
• Canonical SMILES: O=S(=O)(c1csc(c1)S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C10H7ClO4S3/c11-18(14,15)10-6-9(7-16-10)17(12,13)8-4-2-1-3-5-8/h1-7H
• InChIKey: QTFQOMVQDFBUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-(benzenesulfonyl)thiophene-2-sulfonyl chloride
• Synonyms: 2-(Chlorosulphonyl)-4-(phenylsulphonyl)thiophene; 4-(Phenylsulphonyl)thiophene-2-sulphonyl chloride; 4-(Benzenesulfonyl)thiophene-2-sulfonyl chloride; 4-(Phenylsulfonyl)thiophene-2-sulfonyl chloride; 4-Benzenesulfonylthiophene-2-sulfonyl chloride; 4-(苯磺酰基)噻吩-2-磺酰氯

Database IDs

• CAS Number: 160233-28-3
• MDL Number: MFCD00052138
• Beilstein Number: 7818601
• PubChem SID: 160973596
• PubChem CID: 625574

CALCULATED PROPERTIES

• Acid pKa: 18.649986
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8208215
• LogD (pH = 7.4): 2.8208215
• Log P: 2.8208215
• Molar Refractivity: 70.0501 cm^3
• Polarizability: 29.272036 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101°C; 101-103°C; 101-103°C

Safety Information

• Storage Warning: Corrosive/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: 20-26-36/37/39-45-60
• 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: 97%