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

C9H6F3NO4S — CID 2820063

IUPAC1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESC=CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4S/c1-2-18(16,17)8-4-3-6(9(10,11)12)5-7(8)13(14)15/h2-5H,1H2
InChIKeyCFFVGBUPXOHVRI-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.53
Rot. Bonds3

About 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene

1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2820063) has the molecular formula C9H6F3NO4S and a molecular weight of 281.21 g/mol. Its IUPAC name is 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2820063
Molecular FormulaC9H6F3NO4S
Molecular Weight281.21 g/mol
Exact Mass281.00
IUPAC Name1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESC=CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4S/c1-2-18(16,17)8-4-3-6(9(10,11)12)5-7(8)13(14)15/h2-5H,1H2
InChIKeyCFFVGBUPXOHVRI-UHFFFAOYSA-N
XLogP2.53
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.53
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

4-Mesyl-2-nitrotoluene
CID 687125
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 2775780
1-[(4-Chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
CID 2797358
1,3-Dinitro-2-phenylthio-5-(trifluoromethyl)benzene
CID 3403214
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfone
CID 236555
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene (CID 2820063) is 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene is C=CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is CFFVGBUPXOHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4S/c1-2-18(16,17)8-4-3-6(9(10,11)12)5-7(8)13(14)15/h2-5H,1H2.
What are the key properties of 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene?
1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 281.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2820063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).