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Home > Nitro Compounds > 355816-33-0
355816-33-0 | 4-[(2-methylphenyl)thio]-3-nitrobenzoic acid
CAS No: 355816-33-0 Catalog No: AG00JHFT MDL No:MFCD01025435
Product Description
Catalog Number:
AG00JHFT
Chemical Name:
4-[(2-methylphenyl)thio]-3-nitrobenzoic acid
CAS Number:
355816-33-0
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
MDL Number:
MFCD01025435
IUPAC Name:
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C14H11NO4S/c1-9-4-2-3-5-12(9)20-13-7-6-10(14(16)17)8-11(13)15(18)19/h2-8H,1H3,(H,16,17)
InChI Key:
HXAMNVUCVOWPRU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1Sc1ccccc1C)C(=O)O
Properties
Complexity:
371
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:
3.7
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