N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C8H5Cl2F4NO3S2 — CID 56590770

IUPACN-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(c1ccccc1)C(F)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C8H5Cl2F4NO3S2/c9-7(10,11)19(16,6-4-2-1-3-5-6)15-20(17,18)8(12,13)14/h1-5H
InChIKeyURORZKXYDGKGPD-UHFFFAOYSA-N
MW374.16 g/mol
LogP3.42
Rot. Bonds3

About N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 56590770) has the molecular formula C8H5Cl2F4NO3S2 and a molecular weight of 374.16 g/mol. Its IUPAC name is N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID56590770
Molecular FormulaC8H5Cl2F4NO3S2
Molecular Weight374.16 g/mol
Exact Mass372.90
IUPAC NameN-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(c1ccccc1)C(F)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C8H5Cl2F4NO3S2/c9-7(10,11)19(16,6-4-2-1-3-5-6)15-20(17,18)8(12,13)14/h1-5H
InChIKeyURORZKXYDGKGPD-UHFFFAOYSA-N
XLogP3.42
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

potassium bis[S-phenyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]azanide
CID 11215529
N-(ethenyl-oxo-phenyl-λ6-sulfanylidene)-1,1,1-trifluoromethanesulfonamide
CID 138974658
2,2-dimethyl-N-[oxo-phenyl-(trifluoromethyl)-λ6-sulfanylidene]propanamide
CID 102442189
1,1-dimethyl-3-[oxo-phenyl-(trifluoromethyl)-λ6-sulfanylidene]urea
CID 102442198
ethane;trifluoromethylsulfonylbenzene
CID 144556552
N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 15639821
N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 102474882
2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
CID 10639033
[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
CID 20705391
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
sodium;benzenesulfonic acid;chloroethane
CID 175093341
tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane
CID 146029337

Frequently Asked Questions

What is the IUPAC name of N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 56590770) is N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N=S(=O)(c1ccccc1)C(F)(Cl)Cl)C(F)(F)F.
What is the InChIKey of N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is URORZKXYDGKGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F4NO3S2/c9-7(10,11)19(16,6-4-2-1-3-5-6)15-20(17,18)8(12,13)14/h1-5H.
What are the key properties of N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 374.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[dichloro(fluoro)methyl]-oxo-phenyl-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 56590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).