4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid

• ChemBase ID: 53434
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S1(=O)(=O)CCC(NC(=O)OCC2c3c(c4c2cccc4)cccc3)(C(=O)O)CC1
• Canonical SMILES: O=C(NC1(CCS(=O)(=O)CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO6S/c23-19(24)21(9-11-29(26,27)12-10-21)22-20(25)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)
• InChIKey: BZCDXKNKTDBVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• Synonyms: 4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxothiane-4-carboxylic acid; 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1- dioxothiane-4-carboxylic acid

Database IDs

• CAS Number: 369402-96-0
• MDL Number: MFCD02683148
• PubChem SID: 162058197
• PubChem CID: 1268237

CALCULATED PROPERTIES

• Acid pKa: 3.3598897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5811344
• LogD (pH = 7.4): -1.8679663
• Log P: 1.5447433
• Molar Refractivity: 105.953 cm^3
• Polarizability: 42.987694 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%