methyl 3-(chlorosulfonyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 83181
• Molecular Formular: C9H11ClO6S3
• Molecular Mass: 346.82804
• Monoisotopic Mass: 345.94062875
• SMILES: S(=O)(=O)(c1csc(c1S(=O)(=O)Cl)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1scc(c1S(=O)(=O)Cl)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H11ClO6S3/c1-5(2)18(12,13)6-4-17-7(9(11)16-3)8(6)19(10,14)15/h4-5H,1-3H3
• InChIKey: FHFIRKJBLQUUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-chlorosulfonyl-4-(isopropylsulfonyl)thiophene-2-carboxylate; methyl 3-(chlorosulphonyl)-4-(isopropylsulphonyl)-2-thiophenecarboxylate

Database IDs

• CAS Number: 423768-47-2
• MDL Number: MFCD03407370
• PubChem SID: 162070300
• PubChem CID: 2779818

CALCULATED PROPERTIES

• Acid pKa: 17.16209
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7539772
• LogD (pH = 7.4): 1.7539772
• Log P: 1.7539772
• Molar Refractivity: 72.1724 cm^3
• Polarizability: 29.54042 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 25-36/37/39-45-60
• TSCA Listed: 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%