tert-butyl N-[(benzenesulfonyl)(thiophen-2-yl)methyl]carbamate

• ChemBase ID: 43391
• Molecular Formular: C16H19NO4S2
• Molecular Mass: 353.45636
• Monoisotopic Mass: 353.07555009
• SMILES: S(=O)(=O)(C(NC(=O)OC(C)(C)C)c1sccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(S(=O)(=O)c1ccccc1)c1cccs1
• InChI: InChI=1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18)
• InChIKey: DEFHMKWGLKDPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(benzenesulfonyl)(thiophen-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(benzenesulfonyl)(thiophen-2-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(phenylsulfonyl)(2-thienyl)methyl]carbamate; tert-Butyl N-[(phenylsulfonyl)(2-thienyl)methyl]-carbamate; tert-Butyl N-[(phenylsulphonyl)(thien-2-yl)methyl]carbamate

Database IDs

• CAS Number: 479423-34-2
• MDL Number: MFCD09817433
• PubChem SID: 162048154
• PubChem CID: 23730656

CALCULATED PROPERTIES

• Acid pKa: 12.350187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.699574
• LogD (pH = 7.4): 3.6995697
• Log P: 3.699574
• Molar Refractivity: 88.9689 cm^3
• Polarizability: 35.703938 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%