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Home > Nitro Compounds > 745030-96-0
745030-96-0 | 2-{[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]sulfanyl}benzoic acid
CAS No: 745030-96-0 Catalog No: AG019JC7 MDL No:MFCD05262602
Product Description
Catalog Number:
AG019JC7
Chemical Name:
2-{[2-nitro-4-(pyrrolidine-1-sulfonyl)phenyl]sulfanyl}benzoic acid
CAS Number:
745030-96-0
Molecular Formula:
C17H16N2O6S2
Molecular Weight:
408.4487
MDL Number:
MFCD05262602
IUPAC Name:
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylbenzoic acid
InChI:
InChI=1S/C17H16N2O6S2/c20-17(21)13-5-1-2-6-15(13)26-16-8-7-12(11-14(16)19(22)23)27(24,25)18-9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21)
InChI Key:
KBYAVTWMQOVXKP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1Sc1ccccc1C(=O)O)S(=O)(=O)N1CCCC1
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.045g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
408.443g/mol
Monoisotopic Mass:
408.045g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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