methyl 2-chloro-5-(morpholine-4-sulfonyl)benzoate

• ChemBase ID: 254089
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H14ClNO5S/c1-18-12(15)10-8-9(2-3-11(10)13)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3
• InChIKey: JYCBXPKSQXFWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(morpholine-4-sulfonyl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(morpholine-4-sulfonyl)benzoate
• Synonyms: methyl 2-chloro-5-(morpholin-4-ylsulfonyl)benzoate

Database IDs

• MDL Number: MFCD01203055
• PubChem SID: 164309999
• PubChem CID: 779059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4156499
• LogD (pH = 7.4): 1.4156499
• Log P: 1.4156499
• Molar Refractivity: 73.9139 cm^3
• Polarizability: 29.423359 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%