N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H19F6NO4S3 — CID 134716378

IUPACN-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCS(CC)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F6NO4S3/c1-4-7-8-22(5-2,6-3)17(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-8H2,1-3H3
InChIKeyUHRLIGMZSNLTEY-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.55
Rot. Bonds8

About N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 134716378) has the molecular formula C10H19F6NO4S3 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID134716378
Molecular FormulaC10H19F6NO4S3
Molecular Weight427.45 g/mol
Exact Mass427.04
IUPAC NameN-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCS(CC)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F6NO4S3/c1-4-7-8-22(5-2,6-3)17(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-8H2,1-3H3
InChIKeyUHRLIGMZSNLTEY-UHFFFAOYSA-N
XLogP3.55
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Triethylsulfonium bis(trifluoromethanesulfonyl)imide
CID 16211135
Diethylmethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 53316418
1,1,1-trifluoro-N-(triethyl-lambda4-sulfanyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 129773255
Diethylmethylsulphonium bis(trifluoromethanesulfonyl)imide
CID 129830261
Tributylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716463
Dimethylethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716288
Dimethyl-1-propylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716307
Dimethyl-1-butylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716326
Methylethyl-1-propylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716327
Diethyl-1-propylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716352
Dimethyl-1-pentylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716353
Methylethyl-1-butylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716356

Frequently Asked Questions

What is the IUPAC name of N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 134716378) is N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCS(CC)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is UHRLIGMZSNLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F6NO4S3/c1-4-7-8-22(5-2,6-3)17(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h4-8H2,1-3H3.
What are the key properties of N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 427.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butyl(diethyl)-λ4-sulfanyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 134716378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).