N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H15F6NO4S3 — CID 134716327

IUPACN-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F6NO4S3/c1-4-6-20(3,5-2)15(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h4-6H2,1-3H3
InChIKeyBLPGBFUPAPLSCQ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.77
Rot. Bonds6

About N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 134716327) has the molecular formula C8H15F6NO4S3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID134716327
Molecular FormulaC8H15F6NO4S3
Molecular Weight399.40 g/mol
Exact Mass399.01
IUPAC NameN-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F6NO4S3/c1-4-6-20(3,5-2)15(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h4-6H2,1-3H3
InChIKeyBLPGBFUPAPLSCQ-UHFFFAOYSA-N
XLogP2.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.77
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
Diethyl-1-propylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716352
Dimethyl-1-pentylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716353
Methylethyl-1-butylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716356
Diethyl-1-butylsulfonium bis(trifluoromethylsulfonyl)imide
CID 134716378

Frequently Asked Questions

What is the IUPAC name of N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 134716327) is N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCS(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is BLPGBFUPAPLSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F6NO4S3/c1-4-6-20(3,5-2)15(21(16,17)7(9,10)11)22(18,19)8(12,13)14/h4-6H2,1-3H3.
What are the key properties of N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 399.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethyl-methyl-propyl-λ4-sulfanyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 134716327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).