1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate

C5H8F4NO4S2- — CID 59046750

IUPAC1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate
SMILESCCC(CF)S(=O)([O-])=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F4NO4S2/c1-2-4(3-6)15(11,12)10-16(13,14)5(7,8)9/h4H,2-3H2,1H3,(H,10,11,12)/p-1
InChIKeyMTZRRRIESHLUFH-UHFFFAOYSA-M
MW286.25 g/mol
LogP1.18
Rot. Bonds4

About 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate

1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate (PubChem CID 59046750) has the molecular formula C5H8F4NO4S2- and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate.

Molecular Properties

Compound Name1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate
PubChem CID59046750
Molecular FormulaC5H8F4NO4S2-
Molecular Weight286.25 g/mol
Exact Mass285.98
IUPAC Name1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate
SMILESCCC(CF)S(=O)([O-])=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F4NO4S2/c1-2-4(3-6)15(11,12)10-16(13,14)5(7,8)9/h4H,2-3H2,1H3,(H,10,11,12)/p-1
InChIKeyMTZRRRIESHLUFH-UHFFFAOYSA-M
XLogP1.18
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate?
The IUPAC name of 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate (CID 59046750) is 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate.
What is the SMILES notation for 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate?
The canonical SMILES for 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate is CCC(CF)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate?
The InChIKey is MTZRRRIESHLUFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9F4NO4S2/c1-2-4(3-6)15(11,12)10-16(13,14)5(7,8)9/h4H,2-3H2,1H3,(H,10,11,12)/p-1.
What are the key properties of 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate?
1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate has a molecular weight of 286.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(trifluoromethylsulfonyl)butane-2-sulfonimidate is sourced from PubChem (CID 59046750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).