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147597-63-5 | Benzenesulfonamide, 4-methoxy-2,3,6-trimethyl-N,N,bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]- (9CI)
CAS No: 147597-63-5 Catalog No: AG001F0C MDL No:
Product Description
Catalog Number:
AG001F0C
Chemical Name:
Benzenesulfonamide, 4-methoxy-2,3,6-trimethyl-N,N,bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]- (9CI)
CAS Number:
147597-63-5
Molecular Formula:
C28H35NO9S3
Molecular Weight:
625.7738
IUPAC Name:
2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C28H35NO9S3/c1-20-7-11-25(12-8-20)40(32,33)37-17-15-29(16-18-38-41(34,35)26-13-9-21(2)10-14-26)39(30,31)28-22(3)19-27(36-6)23(4)24(28)5/h7-14,19H,15-18H2,1-6H3
InChI Key:
LZWMKXPKGLLVQP-UHFFFAOYSA-N
SMILES:
COc1cc(C)c(c(c1C)C)S(=O)(=O)N(CCOS(=O)(=O)c1ccc(cc1)C)CCOS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
625.147g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
625.766g/mol
Monoisotopic Mass:
625.147g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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