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Home > Nitro Compounds > 86434-33-5
86434-33-5 | Benzene, 1-methyl-3-nitro-2-[(phenylsulfonyl)methyl]-
CAS No: 86434-33-5 Catalog No: AG004XAI MDL No:
Product Description
Catalog Number:
AG004XAI
Chemical Name:
Benzene, 1-methyl-3-nitro-2-[(phenylsulfonyl)methyl]-
CAS Number:
86434-33-5
Molecular Formula:
C14H13NO4S
Molecular Weight:
291.3223
IUPAC Name:
2-(benzenesulfonylmethyl)-1-methyl-3-nitrobenzene
InChI:
InChI=1S/C14H13NO4S/c1-11-6-5-9-14(15(16)17)13(11)10-20(18,19)12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChI Key:
UABHZAYXOHJLBX-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1CS(=O)(=O)c1ccccc1)[N+](=O)[O-]
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.057g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.321g/mol
Monoisotopic Mass:
291.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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