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1261966-64-6 | [1,1'-Biphenyl]-3-carboxylic acid, 4'-(methylthio)-5-nitro-
CAS No: 1261966-64-6 Catalog No: AG000S97 MDL No:MFCD18320542
Product Description
Catalog Number:
AG000S97
Chemical Name:
[1,1'-Biphenyl]-3-carboxylic acid, 4'-(methylthio)-5-nitro-
CAS Number:
1261966-64-6
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
MDL Number:
MFCD18320542
IUPAC Name:
3-(4-methylsulfanylphenyl)-5-nitrobenzoic acid
InChI:
InChI=1S/C14H11NO4S/c1-20-13-4-2-9(3-5-13)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17)
InChI Key:
CZCWYKIVZZCALR-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)c1cc(cc(c1)C(=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:
3.4
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