1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride

C7H4Cl2F3NO4S — CID 174710355

IUPAC1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.O=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO2.Cl2O2S/c8-7(9,10)5-1-3-6(4-2-5)11(12)13;1-5(2,3)4/h1-4H;
InChIKeyGYWJWPJHWYLKLS-UHFFFAOYSA-N
MW326.08 g/mol
LogP3.32
Rot. Bonds1

About 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride

1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride (PubChem CID 174710355) has the molecular formula C7H4Cl2F3NO4S and a molecular weight of 326.08 g/mol. Its IUPAC name is 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride.

Molecular Properties

Compound Name1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
PubChem CID174710355
Molecular FormulaC7H4Cl2F3NO4S
Molecular Weight326.08 g/mol
Exact Mass324.92
IUPAC Name1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.O=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO2.Cl2O2S/c8-7(9,10)5-1-3-6(4-2-5)11(12)13;1-5(2,3)4/h1-4H;
InChIKeyGYWJWPJHWYLKLS-UHFFFAOYSA-N
XLogP3.32
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.08
LogP ≤ 53.32
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-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate
CID 118555564
1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
CID 15076537
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
CID 88575146
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride?
The IUPAC name of 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride (CID 174710355) is 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride.
What is the SMILES notation for 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride?
The canonical SMILES for 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride is O=S(=O)(Cl)Cl.O=[N+]([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride?
The InChIKey is GYWJWPJHWYLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.Cl2O2S/c8-7(9,10)5-1-3-6(4-2-5)11(12)13;1-5(2,3)4/h1-4H;.
What are the key properties of 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride?
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride has a molecular weight of 326.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride is sourced from PubChem (CID 174710355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).