2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl chloride

• ChemBase ID: 253934
• Molecular Formular: C9H6ClNO4S
• Molecular Mass: 259.66624
• Monoisotopic Mass: 258.97060636
• SMILES: N1(C(=O)c2c(C1=O)ccc(S(=O)(=O)Cl)c2)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClNO4S/c1-11-8(12)6-3-2-5(16(10,14)15)4-7(6)9(11)13/h2-4H,1H3
• InChIKey: RNFAQXYDTSREKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride
• Synonyms: 2-methyl-1,3-dioxoisoindoline-5-sulfonyl chloride

Database IDs

• CAS Number: 503469-97-4
• MDL Number: MFCD08443089
• PubChem SID: 164309844
• PubChem CID: 16769849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8634021
• LogD (pH = 7.4): 0.8634021
• Log P: 0.8634021
• Molar Refractivity: 58.4057 cm^3
• Polarizability: 22.23334 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.458

Product Information

• Purity: 95%