2,5-dichlorothiophene-3-sulfonamide

• ChemBase ID: 145925
• Molecular Formular: C4H3Cl2NO2S2
• Molecular Mass: 232.10812
• Monoisotopic Mass: 230.8982257
• SMILES: c1c(c(sc1Cl)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1sc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C4H3Cl2NO2S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H,(H2,7,8,9)
• InChIKey: BUQKISCVZMIFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53595-68-9
• MDL Number: MFCD00767573
• PubChem SID: 24878631; 162240125
• PubChem CID: 2799888

CALCULATED PROPERTIES

• Acid pKa: 7.9185085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8983351
• LogD (pH = 7.4): 1.7995988
• Log P: 1.8997998
• Molar Refractivity: 43.2511 cm^3
• Polarizability: 18.499643 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 131-135 °C(lit.)
• Hydrophobicity(logP): 1.49

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H3Cl2NO2S2

DETAILS

Sigma Aldrich - 542768

Packaging
1 g in glass bottle