2-chloro-4-(1,1-dioxo-1λ6,2-thiazinan-2-yl)benzoic acid

• ChemBase ID: 122768
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S1(=O)(=O)N(c2cc(c(C(=O)O)cc2)Cl)CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)N1CCCCS1(=O)=O
• InChI: InChI=1S/C11H12ClNO4S/c12-10-7-8(3-4-9(10)11(14)15)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: LUIBZWXZBWILST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzoic acid
• Synonyms: 2-chloro-4-(1,1-dioxido-1,2-thiazinan-2-yl)benzoic acid

Database IDs

• PubChem SID: 162217121
• PubChem CID: 16642521

CALCULATED PROPERTIES

• Acid pKa: 3.4904928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6111375
• LogD (pH = 7.4): -1.9885275
• Log P: 1.3896754
• Molar Refractivity: 67.3637 cm^3
• Polarizability: 26.638132 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true