2-(2-hydroxyethanesulfonyl)ethyl N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamate

• ChemBase ID: 162362
• Molecular Formular: C32H41NO8S
• Molecular Mass: 599.73484
• Monoisotopic Mass: 599.25528828
• SMILES: O(CCCCCCNC(=O)OCCS(=O)(=O)CCO)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: OCCS(=O)(=O)CCOC(=O)NCCCCCCOC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C32H41NO8S/c1-38-29-16-12-27(13-17-29)32(26-10-6-5-7-11-26,28-14-18-30(39-2)19-15-28)41-22-9-4-3-8-20-33-31(35)40-23-25-42(36,37)24-21-34/h5-7,10-19,34H,3-4,8-9,20-25H2,1-2H3,(H,33,35)
• InChIKey: SJVAAQYNHHEXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethanesulfonyl)ethyl N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamate
• IUPAC Traditional name: 2-(2-hydroxyethanesulfonyl)ethyl N-{6-[bis(4-methoxyphenyl)(phenyl)methoxy]hexyl}carbamate
• Synonyms: [6-[Bis(4-methoxyphenyl)phenylmethoxy]hexyl]-carbamic Acid 2-[(2-Hydroxyethyl)sulfonyl]ethyl Ester

Database IDs

• CAS Number: 178261-44-4
• PubChem SID: 162256497
• PubChem CID: 71314094

CALCULATED PROPERTIES

• Acid pKa: 14.675609
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.2155557
• LogD (pH = 7.4): 4.215555
• Log P: 4.2155557
• Molar Refractivity: 162.5814 cm^3
• Polarizability: 64.03261 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil

DETAILS

Toronto Research Chemicals - B490050

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