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Home > Nitro Compounds > 832726-70-2
832726-70-2 | Benzenesulfonic acid, 2-[(4-butoxyphenyl)thio]-5-nitro-, phenyl ester
CAS No: 832726-70-2 Catalog No: AG0056JC MDL No:
Product Description
Catalog Number:
AG0056JC
Chemical Name:
Benzenesulfonic acid, 2-[(4-butoxyphenyl)thio]-5-nitro-, phenyl ester
CAS Number:
832726-70-2
Molecular Formula:
C22H21NO6S2
Molecular Weight:
459.5352
IUPAC Name:
phenyl 2-(4-butoxyphenyl)sulfanyl-5-nitrobenzenesulfonate
InChI:
InChI=1S/C22H21NO6S2/c1-2-3-15-28-18-10-12-20(13-11-18)30-21-14-9-17(23(24)25)16-22(21)31(26,27)29-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3
InChI Key:
JCYUPIZELSJZLJ-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)Sc1ccc(cc1S(=O)(=O)Oc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.081g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
459.531g/mol
Monoisotopic Mass:
459.081g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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