(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate

C5H3F7NO3S- — CID 140705470

IUPAC(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate
SMILESCS(=O)(=O)/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO3S/c1-17(15,16)13-2(14)3(6,7)4(8,9)5(10,11)12/h1H3,(H,13,14)/p-1
InChIKeyJSJBGWGKOGXEPX-UHFFFAOYSA-M
MW290.14 g/mol
LogP0.54
Rot. Bonds3

About (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate

(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate (PubChem CID 140705470) has the molecular formula C5H3F7NO3S- and a molecular weight of 290.14 g/mol. Its IUPAC name is (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate.

Molecular Properties

Compound Name(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate
PubChem CID140705470
Molecular FormulaC5H3F7NO3S-
Molecular Weight290.14 g/mol
Exact Mass289.97
IUPAC Name(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate
SMILESCS(=O)(=O)/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO3S/c1-17(15,16)13-2(14)3(6,7)4(8,9)5(10,11)12/h1H3,(H,13,14)/p-1
InChIKeyJSJBGWGKOGXEPX-UHFFFAOYSA-M
XLogP0.54
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
(1Z)-2,2-dimethyl-N-(trifluoromethylsulfonyl)propanimidate
CID 155621283
(1E)-N-(trifluoromethylsulfonyl)ethanimidate
CID 20807114
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
2,3,3,4,4,5,5,5-octafluoropentane-2-sulfonate
CID 150824524
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate
CID 59386224
molecular iodine;N-propan-2-ylidenemethanesulfonamide
CID 160580662
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
trifluoro(methylsulfonyl)methane
CID 11215049

Frequently Asked Questions

What is the IUPAC name of (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate?
The IUPAC name of (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate (CID 140705470) is (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate.
What is the SMILES notation for (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate?
The canonical SMILES for (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate is CS(=O)(=O)/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate?
The InChIKey is JSJBGWGKOGXEPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4F7NO3S/c1-17(15,16)13-2(14)3(6,7)4(8,9)5(10,11)12/h1H3,(H,13,14)/p-1.
What are the key properties of (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate?
(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate has a molecular weight of 290.14 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate is sourced from PubChem (CID 140705470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).