3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-4-methylbenzoic acid

• ChemBase ID: 31933
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S1(=O)(=O)N(c2cc(C(=O)O)ccc2C)CCCC1
• Canonical SMILES: Cc1ccc(cc1N1CCCCS1(=O)=O)C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-9-4-5-10(12(14)15)8-11(9)13-6-2-3-7-18(13,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: OFTMDBCGSDTPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-4-methylbenzoic acid
• Synonyms: 3-(1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD09261797
• PubChem SID: 160995240
• PubChem CID: 16642523

CALCULATED PROPERTIES

• Acid pKa: 4.164811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052991495
• LogD (pH = 7.4): -1.7580363
• Log P: 1.299052
• Molar Refractivity: 67.6001 cm^3
• Polarizability: 26.428848 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false