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Home > Nitro Compounds > 648957-28-2
648957-28-2 | Benzene, 1,4-dimethoxy-2-(2-nitroethenyl)-5-[(phenylmethyl)thio]-
CAS No: 648957-28-2 Catalog No: AG00H8VB MDL No:
Product Description
Catalog Number:
AG00H8VB
Chemical Name:
Benzene, 1,4-dimethoxy-2-(2-nitroethenyl)-5-[(phenylmethyl)thio]-
CAS Number:
648957-28-2
Molecular Formula:
C17H17NO4S
Molecular Weight:
331.3862
IUPAC Name:
1-benzylsulfanyl-2,5-dimethoxy-4-(2-nitroethenyl)benzene
InChI:
InChI=1S/C17H17NO4S/c1-21-15-11-17(23-12-13-6-4-3-5-7-13)16(22-2)10-14(15)8-9-18(19)20/h3-11H,12H2,1-2H3
InChI Key:
BZZIFPJRKXPRMF-UHFFFAOYSA-N
SMILES:
COc1cc(C=C[N+](=O)[O-])c(cc1SCc1ccccc1)OC
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.088g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.386g/mol
Monoisotopic Mass:
331.088g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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