4-(benzenesulfonyl)thiophen-3-amine

• ChemBase ID: 82421
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: S(=O)(=O)(c1cscc1N)c1ccccc1
• Canonical SMILES: Nc1cscc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H9NO2S2/c11-9-6-14-7-10(9)15(12,13)8-4-2-1-3-5-8/h1-7H,11H2
• InChIKey: HYLCXPMYGZOANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)thiophen-3-amine
• IUPAC Traditional name: 4-(benzenesulfonyl)thiophen-3-amine
• Synonyms: 4-(phenylsulphonyl)thiophen-3-amine; 4-(phenylsulfonyl)thiophen-3-amine

Database IDs

• CAS Number: 175201-60-2
• MDL Number: MFCD00067914
• PubChem SID: 162069540
• PubChem CID: 2778524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8795965
• LogD (pH = 7.4): 1.8795965
• Log P: 1.8795965
• Molar Refractivity: 61.3964 cm^3
• Polarizability: 24.19243 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%