1-nitro-3-(trifluoromethylsulfonyl)benzene

C7H4F3NO4S — CID 5052292

IUPAC1-nitro-3-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)6-3-1-2-5(4-6)11(12)13/h1-4H
InChIKeyKDAOZCLTNCRPFJ-UHFFFAOYSA-N
MW255.17 g/mol
LogP1.89
Rot. Bonds2

About 1-nitro-3-(trifluoromethylsulfonyl)benzene

1-nitro-3-(trifluoromethylsulfonyl)benzene (PubChem CID 5052292) has the molecular formula C7H4F3NO4S and a molecular weight of 255.17 g/mol. Its IUPAC name is 1-nitro-3-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(trifluoromethylsulfonyl)benzene
PubChem CID5052292
Molecular FormulaC7H4F3NO4S
Molecular Weight255.17 g/mol
Exact Mass254.98
IUPAC Name1-nitro-3-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)6-3-1-2-5(4-6)11(12)13/h1-4H
InChIKeyKDAOZCLTNCRPFJ-UHFFFAOYSA-N
XLogP1.89
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
silver 3-nitrobenzenesulfonate
CID 139842266
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68948180
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-nitro-3-(trifluoromethylsulfonyl)benzene (CID 5052292) is 1-nitro-3-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-nitro-3-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-nitro-3-(trifluoromethylsulfonyl)benzene is O=[N+]([O-])c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-nitro-3-(trifluoromethylsulfonyl)benzene?
The InChIKey is KDAOZCLTNCRPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)6-3-1-2-5(4-6)11(12)13/h1-4H.
What are the key properties of 1-nitro-3-(trifluoromethylsulfonyl)benzene?
1-nitro-3-(trifluoromethylsulfonyl)benzene has a molecular weight of 255.17 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 5052292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).