3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoic acid

• ChemBase ID: 42506
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-2-1-3-10(8-9)12-4-6-17(15,16)7-5-12/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: QHYKHHRRGZXUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoic acid; 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzoic acid
• Synonyms: 3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-benzenecarboxylic acid; 3-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD06659598
• PubChem SID: 162047269
• PubChem CID: 2764466

CALCULATED PROPERTIES

• Acid pKa: 4.755136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41702178
• LogD (pH = 7.4): -2.1935809
• Log P: 0.39922938
• Molar Refractivity: 63.3446 cm^3
• Polarizability: 24.685192 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%