2-(1,1-dioxo-1λ6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 813178
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: C(C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(NC(C1CCS(=O)(=O)CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO6S/c24-21(25)20(14-9-11-30(27,28)12-10-14)23-22(26)29-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
• InChIKey: CFGFSMGWGYVIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1λ^6-thian-4-yl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]ACETIC ACID

Database IDs

• CAS Number: 369402-98-2

CALCULATED PROPERTIES

• Acid pKa: 3.4655871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.035579987
• LogD (pH = 7.4): -1.396227
• Log P: 1.9891533
• Molar Refractivity: 110.4765 cm^3
• Polarizability: 44.82449 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%