1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide

C5HF12NO4S2 — CID 11048287

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H
InChIKeyKRQOMVHYHHRBPT-UHFFFAOYSA-N
MW431.18 g/mol
LogP2.18
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide (PubChem CID 11048287) has the molecular formula C5HF12NO4S2 and a molecular weight of 431.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
PubChem CID11048287
Molecular FormulaC5HF12NO4S2
Molecular Weight431.18 g/mol
Exact Mass430.92
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H
InChIKeyKRQOMVHYHHRBPT-UHFFFAOYSA-N
XLogP2.18
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Perfluorobutane sulfonamide
CID 10958205
Potassium bis(nonafluorobutanesulfonyl)imide
CID 11319533
1,1,2,2,3,3,4,4,4-Nonafluoro-N-((1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl)-1-butanesulfonamide
CID 10211210
1,1,2,2,3,3-Hexafluoropropane-1,3-disulfonimide
CID 11208600
Heptafluoropropane-1-sulfonamide
CID 21692167
Ethanesulfonamide, 1,1,2,2,2-pentafluoro-N-[(pentafluoroethyl)sulfonyl]-
CID 2779028
Ethanesulfonamide, 1,1,2,2,2-pentafluoro-N-((1,1,2,2,2-pentafluoroethyl)sulfonyl)-, lithium salt (1:1)
CID 12096715
Lithium Bis(1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonyl)imide
CID 14876273
Perfluoropentane sulfonamide
CID 87793813
Bis(1,1,2,2,3,3,3-heptafluoro-1-propanesulfonyl)imide
CID 12167909
Sodium perfluorobutane sulfonamide
CID 10958204
Octafluorobutane-1,4-disulfonamide
CID 11631855

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide (CID 11048287) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The InChIKey is KRQOMVHYHHRBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide has a molecular weight of 431.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide is sourced from PubChem (CID 11048287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).