4-(5,6-dimethoxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 105888
• Molecular Formular: C16H12ClNO6S
• Molecular Mass: 381.78758
• Monoisotopic Mass: 381.00738579
• SMILES: COc1cc2c(cc1OC)C(=O)N(C2=O)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: COc1cc2C(=O)N(C(=O)c2cc1OC)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C16H12ClNO6S/c1-23-13-7-11-12(8-14(13)24-2)16(20)18(15(11)19)9-3-5-10(6-4-9)25(17,21)22/h3-8H,1-2H3
• InChIKey: RWWGSCKRYVTNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethoxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)benzenesulfonyl chloride
• Synonyms: DPS-Cl; 4-(5,6-DIMETHOXY-2-PHTHALIMIDYL) PHENYLSULFONYL CHLORIDE

Database IDs

• PubChem SID: 162105898
• PubChem CID: 15388638

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.206018
• LogD (pH = 7.4): 2.206018
• Log P: 2.206018
• Molar Refractivity: 91.1097 cm^3
• Polarizability: 35.312405 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Store Under Nitrogen

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02194975

Purity: >95%
Amino group labeling reagent.