5-[(phenylformamido)methyl]thiophene-2-sulfonyl chloride

• ChemBase ID: 10342
• Molecular Formular: C12H10ClNO3S2
• Molecular Mass: 315.7957
• Monoisotopic Mass: 314.97906287
• SMILES: c1cc(sc1S(=O)(=O)Cl)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H10ClNO3S2/c13-19(16,17)11-7-6-10(18-11)8-14-12(15)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
• InChIKey: VGSWVDWOXYTAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylformamido)methyl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[(phenylformamido)methyl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[(benzoylamino)methyl]thiophene-2-sulfonyl chloride; 2-[(Benzoylamino)methyl]-5-(chlorosulphonyl)thiophene; 5-[(Benzoylamino)methyl]-2-(chlorosulphonyl)thiophene; N-{[5-(Chlorosulphonyl)thien-2-yl]methyl}benzamide; 5-[(Benzoylamino)methyl]thiophene-2-sulphonyl chloride; 2-(Benzoylaminomethyl)thiophene-5-sulfonyl chloride; 5-(benzamidomethyl)thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 138872-44-3
• MDL Number: MFCD00052130
• PubChem SID: 160973649
• PubChem CID: 2778878

CALCULATED PROPERTIES

• Acid pKa: 14.734497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7972155
• LogD (pH = 7.4): 2.7972157
• Log P: 2.7972157
• Molar Refractivity: 74.8897 cm^3
• Polarizability: 29.420431 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%