2,5-dichloro-4-nitrothiophene-3-sulfonyl chloride

• ChemBase ID: 81340
• Molecular Formular: C4Cl3NO4S2
• Molecular Mass: 296.5361
• Monoisotopic Mass: 294.83343253
• SMILES: S(=O)(=O)(c1c(sc(c1[N+](=O)[O-])Cl)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)sc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C4Cl3NO4S2/c5-3-1(8(9)10)2(4(6)13-3)14(7,11)12
• InChIKey: RKORQLAKLUIWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-nitrothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2,5-dichloro-4-nitrothiophene-3-sulfonyl chloride
• Synonyms: 2,5-Dichloro-4-nitrothiophene-3-sulphonyl chloride

Database IDs

• MDL Number: MFCD01570024
• PubChem SID: 162068459
• PubChem CID: 2777207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1800563
• LogD (pH = 7.4): 3.1800563
• Log P: 3.1800563
• Molar Refractivity: 52.6121 cm^3
• Polarizability: 21.538418 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon