1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate

C16H24F6N2O6S2 — CID 11634969

IUPAC1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate
SMILESC[N+](C)(C)CCCCOc1ccc(C[O-])cc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23NO2.C2HF6NO4S2/c1-15(2,3)10-4-5-11-17-14-8-6-13(12-16)7-9-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-9H,4-5,10-12H2,1-3H3;9H
InChIKeyORJZMDHVUSEFMD-UHFFFAOYSA-N
MW518.50 g/mol
LogP1.69
Rot. Bonds9

About 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate

1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate (PubChem CID 11634969) has the molecular formula C16H24F6N2O6S2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate
PubChem CID11634969
Molecular FormulaC16H24F6N2O6S2
Molecular Weight518.50 g/mol
Exact Mass518.10
IUPAC Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate
SMILESC[N+](C)(C)CCCCOc1ccc(C[O-])cc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23NO2.C2HF6NO4S2/c1-15(2,3)10-4-5-11-17-14-8-6-13(12-16)7-9-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-9H,4-5,10-12H2,1-3H3;9H
InChIKeyORJZMDHVUSEFMD-UHFFFAOYSA-N
XLogP1.69
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
4-(4-acetylphenoxy)butyl-trimethylazanium bromide
CID 71336135
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium
CID 70823713
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
CID 23591355
11-(4-ethenylphenoxy)undecyl-trimethylazanium
CID 169121754
2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661192
1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 167101974
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)-4-pentoxybenzene
CID 88527521
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate?
The IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate (CID 11634969) is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate.
What is the SMILES notation for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate?
The canonical SMILES for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate is C[N+](C)(C)CCCCOc1ccc(C[O-])cc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate?
The InChIKey is ORJZMDHVUSEFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C2HF6NO4S2/c1-15(2,3)10-4-5-11-17-14-8-6-13(12-16)7-9-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-9H,4-5,10-12H2,1-3H3;9H.
What are the key properties of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate?
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate has a molecular weight of 518.50 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[4-[4-(trimethylazaniumyl)butoxy]phenyl]methanolate is sourced from PubChem (CID 11634969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).