methyl 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82444
• Molecular Formular: C9H13NO4S2
• Molecular Mass: 263.33382
• Monoisotopic Mass: 263.0285999
• SMILES: S(=O)(=O)(c1csc(c1N)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1scc(c1N)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3
• InChIKey: LSLWECVRXQXIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-amino-4-(isopropylsulphonyl)thiophene-2-carboxylate; methyl 3-amino-4-(isopropylsulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-72-6
• MDL Number: MFCD00067930
• PubChem SID: 162069563
• PubChem CID: 2778568

CALCULATED PROPERTIES

• Acid pKa: 18.6741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6287482
• LogD (pH = 7.4): 1.6287482
• Log P: 1.6287482
• Molar Refractivity: 62.6786 cm^3
• Polarizability: 24.3831 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%