N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C9H7ClF6N2O4S3 — CID 15639821

IUPACN-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(S(Cl)(=NS(=O)(=O)C(F)(F)F)=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7ClF6N2O4S3/c1-6-2-4-7(5-3-6)23(10,17-24(19,20)8(11,12)13)18-25(21,22)9(14,15)16/h2-5H,1H3
InChIKeyMFIYGRXTVCCLAJ-UHFFFAOYSA-N
MW452.81 g/mol
LogP3.73
Rot. Bonds3

About N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 15639821) has the molecular formula C9H7ClF6N2O4S3 and a molecular weight of 452.81 g/mol. Its IUPAC name is N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID15639821
Molecular FormulaC9H7ClF6N2O4S3
Molecular Weight452.81 g/mol
Exact Mass451.92
IUPAC NameN-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(S(Cl)(=NS(=O)(=O)C(F)(F)F)=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7ClF6N2O4S3/c1-6-2-4-7(5-3-6)23(10,17-24(19,20)8(11,12)13)18-25(21,22)9(14,15)16/h2-5H,1H3
InChIKeyMFIYGRXTVCCLAJ-UHFFFAOYSA-N
XLogP3.73
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-methylbenzenesulfonate;2,2,2-trifluoroethanol
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methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
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4-methylbenzenesulfonic acid
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dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
N-[(4-fluorophenyl)-oxo-(trifluoromethyl)-λ6-sulfanylidene]sulfamoyl chloride
CID 122163425
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
CID 162536104
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
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1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 15639821) is N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(S(Cl)(=NS(=O)(=O)C(F)(F)F)=NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MFIYGRXTVCCLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF6N2O4S3/c1-6-2-4-7(5-3-6)23(10,17-24(19,20)8(11,12)13)18-25(21,22)9(14,15)16/h2-5H,1H3.
What are the key properties of N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 452.81 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(4-methylphenyl)-(trifluoromethylsulfonylimino)-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 15639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).