4-(2-{2-[({6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamoyl)oxy]ethanesulfonyl}ethoxy)-4-oxobutanoic acid

• ChemBase ID: 163145
• Molecular Formular: C36H45NO11S
• Molecular Mass: 699.8076
• Monoisotopic Mass: 699.27133227
• SMILES: O(CCCCCCNC(=O)OCCS(=O)(=O)CCOC(=O)CCC(=O)O)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCCCCCCNC(=O)OCCS(=O)(=O)CCOC(=O)CCC(=O)O
• InChI: InChI=1S/C36H45NO11S/c1-44-31-16-12-29(13-17-31)36(28-10-6-5-7-11-28,30-14-18-32(45-2)19-15-30)48-23-9-4-3-8-22-37-35(41)47-25-27-49(42,43)26-24-46-34(40)21-20-33(38)39/h5-7,10-19H,3-4,8-9,20-27H2,1-2H3,(H,37,41)(H,38,39)
• InChIKey: HYHIQDHDANOZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[({6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamoyl)oxy]ethanesulfonyl}ethoxy)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-{2-[({6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamoyl)oxy]ethanesulfonyl}ethoxy)-4-oxobutanoic acid
• Synonyms: Butanedioic Acid Mono[16,16-bis(4-methoxyphenyl)-3,3-dioxido-7-oxo-16-phenyl-6,15-dioxa-3-thia-8-azahexadec-1-yl] Ester; Butanedioic Acid 1-[16,16-Bis(4-methoxyphenyl)-3,3-dioxido-7-oxo-16-phenyl-6,15-dioxa-3-thia-8-azahexadec-1-yl] Ester

Database IDs

• CAS Number: 178261-45-5
• PubChem SID: 162257280
• PubChem CID: 71314333

CALCULATED PROPERTIES

• Acid pKa: 3.5074139
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.4969978
• LogD (pH = 7.4): 1.1083856
• Log P: 4.4815435
• Molar Refractivity: 182.6262 cm^3
• Polarizability: 72.11498 Å^3
• Polar Surface Area: 163.76 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B690140

Used in the preparation of solid support reagents useful in the synthesis of polynucleotides.