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Home > Nitro Compounds > 49678-64-0
49678-64-0 | (2E)-2-(4-methylbenzenesulfonyl)-3-(4-nitrophenyl)prop-2-enenitrile
CAS No: 49678-64-0 Catalog No: AG00IVDU MDL No:MFCD04154130
Product Description
Catalog Number:
AG00IVDU
Chemical Name:
(2E)-2-(4-methylbenzenesulfonyl)-3-(4-nitrophenyl)prop-2-enenitrile
CAS Number:
49678-64-0
Molecular Formula:
C16H12N2O4S
Molecular Weight:
328.3425
MDL Number:
MFCD04154130
IUPAC Name:
(E)-2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
InChI:
InChI=1S/C16H12N2O4S/c1-12-2-8-15(9-3-12)23(21,22)16(11-17)10-13-4-6-14(7-5-13)18(19)20/h2-10H,1H3/b16-10+
InChI Key:
PNRFBWVUYRBHQA-MHWRWJLKSA-N
SMILES:
N#C/C(=C\c1ccc(cc1)[N+](=O)[O-])/S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
328.052g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.342g/mol
Monoisotopic Mass:
328.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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