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

• ChemBase ID: 42507
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)
• InChIKey: HMVAVIKQXATKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid; 4-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid; 4-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• Synonyms: 4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]benzenecarboxylic acid; 4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid; 4-(4'-Carboxybenzyl)thiomorpholine 1,1-dioxide; 4-(4-Carboxybenzyl)thiomorpholine 1,1-dioxide; 4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]benzoic acid

Database IDs

• CAS Number: 465514-21-0
• MDL Number: MFCD03086503
• PubChem SID: 162047270
• PubChem CID: 2777787

CALCULATED PROPERTIES

• Acid pKa: 4.135312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2169476
• LogD (pH = 7.4): -2.8878229
• Log P: -0.08313219
• Molar Refractivity: 67.4587 cm^3
• Polarizability: 26.877853 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%