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88461-81-8 | BENZYL-[[3-ETHOXYCARBONYL-1-METHYL-5-(4-METHYLPHENYL)SULFONYLOXY-INDOL-2-YL]METHYL]AZANIUM CHLORIDE
CAS No: 88461-81-8 Catalog No: AG004BWD MDL No:
Product Description
Catalog Number:
AG004BWD
Chemical Name:
BENZYL-[[3-ETHOXYCARBONYL-1-METHYL-5-(4-METHYLPHENYL)SULFONYLOXY-INDOL-2-YL]METHYL]AZANIUM CHLORIDE
CAS Number:
88461-81-8
Molecular Formula:
C27H29ClN2O5S
Molecular Weight:
529.0476
IUPAC Name:
benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium;chloride
InChI:
InChI=1S/C27H28N2O5S.ClH/c1-4-33-27(30)26-23-16-21(34-35(31,32)22-13-10-19(2)11-14-22)12-15-24(23)29(3)25(26)18-28-17-20-8-6-5-7-9-20;/h5-16,28H,4,17-18H2,1-3H3;1H
InChI Key:
HEFLRNDVJVOIDB-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C[NH2+]Cc2ccccc2)n(c2c1cc(cc2)OS(=O)(=O)c1ccc(cc1)C)C.[Cl-]
Properties
Complexity:
786
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.149g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
529.048g/mol
Monoisotopic Mass:
528.149g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
99.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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