N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide

C13H26F3NO2S2 — CID 166442899

IUPACN-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide
SMILESCCCCC(CCCS(=O)(=O)NC(C)(C)C)SC(F)(F)F
InChIInChI=1S/C13H26F3NO2S2/c1-5-6-8-11(20-13(14,15)16)9-7-10-21(18,19)17-12(2,3)4/h11,17H,5-10H2,1-4H3
InChIKeyKOGSPLCYOYSEOT-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.30
Rot. Bonds9

About N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide

N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide (PubChem CID 166442899) has the molecular formula C13H26F3NO2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide
PubChem CID166442899
Molecular FormulaC13H26F3NO2S2
Molecular Weight349.48 g/mol
Exact Mass349.14
IUPAC NameN-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide
SMILESCCCCC(CCCS(=O)(=O)NC(C)(C)C)SC(F)(F)F
InChIInChI=1S/C13H26F3NO2S2/c1-5-6-8-11(20-13(14,15)16)9-7-10-21(18,19)17-12(2,3)4/h11,17H,5-10H2,1-4H3
InChIKeyKOGSPLCYOYSEOT-UHFFFAOYSA-N
XLogP4.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-(trifluoromethylsulfanyl)pentadecane
CID 132524326
1-chloro-1-(trifluoromethylsulfanyl)pentane
CID 174757819
N-tert-butyl-2-methylsulfonylethanesulfonamide
CID 64591010
(4S)-4-(trifluoromethylsulfanyl)tetradec-1-ene
CID 132524330
2-(butylsulfonylamino)-2-methylbutanethioamide
CID 61124679
N-(1,1-difluoroethylsulfonyl)-4-methylpentane-1-sulfonamide
CID 135209172
azane;tributyl(methyl)phosphanium;trifluoromethanesulfonic acid
CID 174524240
N-(1,3-dichloro-2-methylpropan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059299
N-methylbutane-1-sulfonamide;hydrochloride
CID 141278218
N-oxidobutane-1-sulfonamide
CID 141093832
5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid
CID 87902551
N-methyl-1-methylsulfonylheptan-3-amine
CID 79405764

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide?
The IUPAC name of N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide (CID 166442899) is N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide?
The canonical SMILES for N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide is CCCCC(CCCS(=O)(=O)NC(C)(C)C)SC(F)(F)F.
What is the InChIKey of N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide?
The InChIKey is KOGSPLCYOYSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO2S2/c1-5-6-8-11(20-13(14,15)16)9-7-10-21(18,19)17-12(2,3)4/h11,17H,5-10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide?
N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide has a molecular weight of 349.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide is sourced from PubChem (CID 166442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).