2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate

C9H8F9NO5S — CID 163871503

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCS(=O)(=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO5S/c1-6(10,11)5(21)24-2-3-25(22,23)19-4(20)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3,(H,19,20)
InChIKeyZZKOXXOVRBZGNT-UHFFFAOYSA-N
MW413.21 g/mol
LogP1.46
Rot. Bonds7

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate

2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate (PubChem CID 163871503) has the molecular formula C9H8F9NO5S and a molecular weight of 413.21 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate
PubChem CID163871503
Molecular FormulaC9H8F9NO5S
Molecular Weight413.21 g/mol
Exact Mass413.00
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCS(=O)(=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO5S/c1-6(10,11)5(21)24-2-3-25(22,23)19-4(20)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3,(H,19,20)
InChIKeyZZKOXXOVRBZGNT-UHFFFAOYSA-N
XLogP1.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Acetylsulfamoyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90380821
2-[(2,2,2-Trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90380823
2-Fluoropropyl 2-(butanoylsulfamoyl)acetate
CID 163848299
2-[2-(Butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonic acid
CID 168145377
2-[2-(Butanoylsulfamoyl)acetyl]oxy-1-fluoroethanesulfonate
CID 170528993
2-(2,2-Dimethylbutanoylsulfamoyl)ethyl 2-fluoropropanoate
CID 167650689

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate (CID 163871503) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCS(=O)(=O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate?
The InChIKey is ZZKOXXOVRBZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NO5S/c1-6(10,11)5(21)24-2-3-25(22,23)19-4(20)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3,(H,19,20).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate?
2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate has a molecular weight of 413.21 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylsulfamoyl)ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 163871503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).