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Home > Nitro Compounds > 77750-05-1
77750-05-1 | Benzenecarbothioic acid, 4-methoxy-, S-(4-nitrophenyl) ester
CAS No: 77750-05-1 Catalog No: AG0057SM MDL No:
Product Description
Catalog Number:
AG0057SM
Chemical Name:
Benzenecarbothioic acid, 4-methoxy-, S-(4-nitrophenyl) ester
CAS Number:
77750-05-1
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
IUPAC Name:
S-(4-nitrophenyl) 4-methoxybenzenecarbothioate
InChI:
InChI=1S/C14H11NO4S/c1-19-12-6-2-10(3-7-12)14(16)20-13-8-4-11(5-9-13)15(17)18/h2-9H,1H3
InChI Key:
PSIXLVBMDQEBIJ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)Sc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
342
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:
0
Isotope Atom Count:
0
Molecular Weight:
289.305g/mol
Monoisotopic Mass:
289.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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