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1-methanesulfonyl-2-nitro-4-(trifluoromethyl)benzene

1-methanesulfonyl-2-nitro-4-(trifluoromethyl)benzene

CAS: 364-48-7

Formula: C8H6F3NO4S

SMILES: CS(=O)(=O)C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F

IUPAC: 1-methanesulfonyl-2-nitro-4-(trifluoromethyl)benzene

InChI: InChI=1S/C8H6F3NO4S/c1-17(15,16)7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3

Composition: C (35.69%), H (2.25%), F (21.17%), N (5.20%), O (23.77%), S (11.91%)

Molar Mass: 269.19

Atom Count: 23

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 268.99696334
Formal Charge 0
FSP3 0.25
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey HPHXDCJMSQGRDM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.36
Topological Polar Surface Area 77.28
Polarizability 19.77
Ring Count 1
Rotatable Bond Count 3

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