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Home > Nitro Compounds > 138824-15-4
138824-15-4 | Benzoic acid, 5-(hexadecyldithio)-2-nitro-
CAS No: 138824-15-4 Catalog No: AG0019N1 MDL No:
Product Description
Catalog Number:
AG0019N1
Chemical Name:
Benzoic acid, 5-(hexadecyldithio)-2-nitro-
CAS Number:
138824-15-4
Molecular Formula:
C23H37NO4S2
Molecular Weight:
455.6742
IUPAC Name:
5-(hexadecyldisulfanyl)-2-nitrobenzoic acid
InChI:
InChI=1S/C23H37NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-30-20-16-17-22(24(27)28)21(19-20)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChI Key:
MDSOJAUPDGKNNH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.216g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.672g/mol
Monoisotopic Mass:
455.216g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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