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Home > Nitro Compounds > 208171-72-6
208171-72-6 | Benzoic acid, 4-[(4-methoxyphenyl)thio]-3-nitro-
CAS No: 208171-72-6 Catalog No: AG002JJV MDL No:
Product Description
Catalog Number:
AG002JJV
Chemical Name:
Benzoic acid, 4-[(4-methoxyphenyl)thio]-3-nitro-
CAS Number:
208171-72-6
Molecular Formula:
C14H11NO5S
Molecular Weight:
305.3058
IUPAC Name:
4-(4-methoxyphenyl)sulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C14H11NO5S/c1-20-10-3-5-11(6-4-10)21-13-7-2-9(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)
InChI Key:
VDNBIROEOQCGBC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.036g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
305.304g/mol
Monoisotopic Mass:
305.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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