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Home > Nitro Compounds > 318247-39-1
318247-39-1 | 3-{3-[(benzenesulfonyl)methyl]-4-nitrophenyl}-1H-pyrazole
CAS No: 318247-39-1 Catalog No: AG00ITV9 MDL No:MFCD00794654
Product Description
Catalog Number:
AG00ITV9
Chemical Name:
3-{3-[(benzenesulfonyl)methyl]-4-nitrophenyl}-1H-pyrazole
CAS Number:
318247-39-1
Molecular Formula:
C16H13N3O4S
Molecular Weight:
343.3571
MDL Number:
MFCD00794654
IUPAC Name:
5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1H-pyrazole
InChI:
InChI=1S/C16H13N3O4S/c20-19(21)16-7-6-12(15-8-9-17-18-15)10-13(16)11-24(22,23)14-4-2-1-3-5-14/h1-10H,11H2,(H,17,18)
InChI Key:
INSWQIAJPZTKJK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1CS(=O)(=O)c1ccccc1)c1n[nH]cc1
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.063g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.357g/mol
Monoisotopic Mass:
343.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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