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Home > Nitro Compounds > 78160-05-1
78160-05-1 | 5-Nitro-2-p-tolylsulfanyl-benzoic acid
CAS No: 78160-05-1 Catalog No: AG0054T1 MDL No:MFCD03970829
Product Description
Catalog Number:
AG0054T1
Chemical Name:
5-Nitro-2-p-tolylsulfanyl-benzoic acid
CAS Number:
78160-05-1
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
MDL Number:
MFCD03970829
IUPAC Name:
2-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
InChI:
InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h2-8H,1H3,(H,16,17)
InChI Key:
IOGPWPIPIPXYDP-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)Sc1ccc(cc1C(=O)O)[N+](=O)[O-]
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.041g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.305g/mol
Monoisotopic Mass:
289.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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