4,5-dichlorothiophene-2-sulfonamide

• ChemBase ID: 144520
• Molecular Formular: C4H3Cl2NO2S2
• Molecular Mass: 232.10812
• Monoisotopic Mass: 230.8982257
• SMILES: c1c(c(sc1S(=O)(=O)N)Cl)Cl
• Canonical SMILES: Clc1sc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C4H3Cl2NO2S2/c5-2-1-3(10-4(2)6)11(7,8)9/h1H,(H2,7,8,9)
• InChIKey: JKBNSTFOQDGQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorothiophene-2-sulfonamide
• IUPAC Traditional name: 4,5-dichlorothiophene-2-sulfonamide
• Synonyms: 4,5-Dichloro-2-thiophenesulfonamide; 4,5-Dichlorothiophene-2-sulfonamide; 2,3-Dichlorothiophene-5-sulfonaMide; 4,5-二氯-2-噻吩磺酰胺; 2,3-二氯噻吩-5-磺酰胺

Database IDs

• CAS Number: 256353-34-1
• MDL Number: MFCD00177161
• PubChem SID: 162238732; 24883864
• PubChem CID: 3722094

CALCULATED PROPERTIES

• Acid pKa: 7.597299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.896738
• LogD (pH = 7.4): 1.7166684
• Log P: 1.8997998
• Molar Refractivity: 43.2511 cm^3
• Polarizability: 18.473692 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H3Cl2NO2S2

DETAILS

Sigma Aldrich - 651893

Packaging
1, 5 g in glass bottle