1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C18H33F6NO4S2 — CID 87858970

IUPAC1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H33F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(30(26,27)17(19,20)21)31(28,29)18(22,23)24/h2-16H2,1H3
InChIKeyMZPZCZFQVSEWMF-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.47
Rot. Bonds17

About 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87858970) has the molecular formula C18H33F6NO4S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87858970
Molecular FormulaC18H33F6NO4S2
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC Name1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H33F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(30(26,27)17(19,20)21)31(28,29)18(22,23)24/h2-16H2,1H3
InChIKeyMZPZCZFQVSEWMF-UHFFFAOYSA-N
XLogP6.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 134244008
tricosane;trifluoromethanesulfonic acid
CID 161255361
N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide
CID 122392030
1-(difluoromethoxy)-1,1-difluoro-N,N-dihexylmethanesulfonamide
CID 58436031
2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
CID 164590098
N,N-dipentylethanesulfonamide
CID 3453334
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)
CID 158005110

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87858970) is 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCCCCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is MZPZCZFQVSEWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(30(26,27)17(19,20)21)31(28,29)18(22,23)24/h2-16H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 505.59 g/mol, XLogP of 6.47, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87858970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).