2,2,2-trifluoroethyl N-propanoylsulfamate

C5H8F3NO4S — CID 165129196

IUPAC2,2,2-trifluoroethyl N-propanoylsulfamate
SMILESCCC(=O)NS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-2-4(10)9-14(11,12)13-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyILPGCDVNQSXJJV-UHFFFAOYSA-N
MW235.18 g/mol
LogP0.34
Rot. Bonds4

About 2,2,2-trifluoroethyl N-propanoylsulfamate

2,2,2-trifluoroethyl N-propanoylsulfamate (PubChem CID 165129196) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-propanoylsulfamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-propanoylsulfamate
PubChem CID165129196
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name2,2,2-trifluoroethyl N-propanoylsulfamate
SMILESCCC(=O)NS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-2-4(10)9-14(11,12)13-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyILPGCDVNQSXJJV-UHFFFAOYSA-N
XLogP0.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-propanoylsulfamate?
The IUPAC name of 2,2,2-trifluoroethyl N-propanoylsulfamate (CID 165129196) is 2,2,2-trifluoroethyl N-propanoylsulfamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-propanoylsulfamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-propanoylsulfamate is CCC(=O)NS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-propanoylsulfamate?
The InChIKey is ILPGCDVNQSXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c1-2-4(10)9-14(11,12)13-3-5(6,7)8/h2-3H2,1H3,(H,9,10).
What are the key properties of 2,2,2-trifluoroethyl N-propanoylsulfamate?
2,2,2-trifluoroethyl N-propanoylsulfamate has a molecular weight of 235.18 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-propanoylsulfamate is sourced from PubChem (CID 165129196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).