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832726-71-3 | Benzenesulfonic acid, 5-amino-2-[(4-butoxyphenyl)thio]-, phenyl ester
CAS No: 832726-71-3 Catalog No: AG004XWI MDL No:
Product Description
Catalog Number:
AG004XWI
Chemical Name:
Benzenesulfonic acid, 5-amino-2-[(4-butoxyphenyl)thio]-, phenyl ester
CAS Number:
832726-71-3
Molecular Formula:
C22H23NO4S2
Molecular Weight:
429.5523
IUPAC Name:
phenyl 5-amino-2-(4-butoxyphenyl)sulfanylbenzenesulfonate
InChI:
InChI=1S/C22H23NO4S2/c1-2-3-15-26-18-10-12-20(13-11-18)28-21-14-9-17(23)16-22(21)29(24,25)27-19-7-5-4-6-8-19/h4-14,16H,2-3,15,23H2,1H3
InChI Key:
AKKQVIWURUETGX-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)Sc1ccc(cc1S(=O)(=O)Oc1ccccc1)N
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.107g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
429.549g/mol
Monoisotopic Mass:
429.107g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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