N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C8H4ClF6NO4S2 — CID 23627142

IUPACN-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)20-22(19,8(13,14)15)16-21(17,18)7(10,11)12/h1-4H
InChIKeyUDAQZNHOMUKKNW-UHFFFAOYSA-N
MW391.70 g/mol
LogP3.47
Rot. Bonds3

About N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 23627142) has the molecular formula C8H4ClF6NO4S2 and a molecular weight of 391.70 g/mol. Its IUPAC name is N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID23627142
Molecular FormulaC8H4ClF6NO4S2
Molecular Weight391.70 g/mol
Exact Mass390.92
IUPAC NameN-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)20-22(19,8(13,14)15)16-21(17,18)7(10,11)12/h1-4H
InChIKeyUDAQZNHOMUKKNW-UHFFFAOYSA-N
XLogP3.47
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
bis(4-chlorophenyl) sulfate
CID 57162501
(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
CID 125493012
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
(4-chlorophenoxy)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 88814973
(4-chlorophenoxy)sulfonyl carbonochloridate
CID 175267114
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate
CID 154214221
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 21343464
(1Z)-4-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidoyl chloride
CID 23281221

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 23627142) is N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UDAQZNHOMUKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NO4S2/c9-5-1-3-6(4-2-5)20-22(19,8(13,14)15)16-21(17,18)7(10,11)12/h1-4H.
What are the key properties of N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 391.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 23627142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).