4-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)benzoic acid

• ChemBase ID: 41120
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S1(=O)(=O)CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-1-3-10(4-2-9)12-5-7-17(15,16)8-6-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: CEQTXJDEBJMUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 451485-62-4
• MDL Number: MFCD02186426
• PubChem SID: 162045883
• PubChem CID: 2763817

CALCULATED PROPERTIES

• Log P: 0.39922938
• Molar Refractivity: 63.3446 cm^3
• Polarizability: 24.68451 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.7082086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4568383
• LogD (pH = 7.4): -2.2345576

PROPERTIES

Physical Property

• Melting Point: 308 - 311 °C; 308-311°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%