2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride

C26H50F3NO3S — CID 164590098

IUPAC2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C26H50F3NO3S/c1-3-5-7-9-11-13-15-17-19-21-23-30(25(31)26(27,28)34(29,32)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyZIRIYTTXNAGOHR-UHFFFAOYSA-N
MW513.75 g/mol
LogP8.55
Rot. Bonds24

About 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride

2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride (PubChem CID 164590098) has the molecular formula C26H50F3NO3S and a molecular weight of 513.75 g/mol. Its IUPAC name is 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
PubChem CID164590098
Molecular FormulaC26H50F3NO3S
Molecular Weight513.75 g/mol
Exact Mass513.35
IUPAC Name2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C26H50F3NO3S/c1-3-5-7-9-11-13-15-17-19-21-23-30(25(31)26(27,28)34(29,32)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyZIRIYTTXNAGOHR-UHFFFAOYSA-N
XLogP8.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2748490
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-di(nonyl)nonanamide
CID 3387075
2-amino-N,N-dihexyl-2-methylpropanamide
CID 61265821
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N,N-dioctylhexanamide
CID 3387387
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
N,N,N',N'-tetrahexyloxamide
CID 6424911
2-amino-N,N-dibutyl-3,3,3-trifluoro-2-methylpropanamide
CID 79796610
2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane
CID 157183639
N,N-didodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4686943
bis(dihexylamino)methylidene-dimethylazanium;bis(trifluoromethanesulfonamide)
CID 158005110
N,N-di(icosyl)acetamide
CID 57063838

Frequently Asked Questions

What is the IUPAC name of 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The IUPAC name of 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride (CID 164590098) is 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride.
What is the SMILES notation for 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The canonical SMILES for 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
The InChIKey is ZIRIYTTXNAGOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50F3NO3S/c1-3-5-7-9-11-13-15-17-19-21-23-30(25(31)26(27,28)34(29,32)33)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride?
2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride has a molecular weight of 513.75 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(didodecylamino)-1,1-difluoro-2-oxoethanesulfonyl fluoride is sourced from PubChem (CID 164590098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).