(propylsulfonylamino) 2,2,2-trifluoroacetate

C5H8F3NO4S — CID 87812649

IUPAC(propylsulfonylamino) 2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-2-3-14(11,12)9-13-4(10)5(6,7)8/h9H,2-3H2,1H3
InChIKeyWINCNLZPRYRBCY-UHFFFAOYSA-N
MW235.18 g/mol
LogP0.34
Rot. Bonds4

About (propylsulfonylamino) 2,2,2-trifluoroacetate

(propylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 87812649) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is (propylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(propylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID87812649
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name(propylsulfonylamino) 2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-2-3-14(11,12)9-13-4(10)5(6,7)8/h9H,2-3H2,1H3
InChIKeyWINCNLZPRYRBCY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (propylsulfonylamino) 2,2,2-trifluoroacetate (CID 87812649) is (propylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (propylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (propylsulfonylamino) 2,2,2-trifluoroacetate is CCCS(=O)(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of (propylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is WINCNLZPRYRBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c1-2-3-14(11,12)9-13-4(10)5(6,7)8/h9H,2-3H2,1H3.
What are the key properties of (propylsulfonylamino) 2,2,2-trifluoroacetate?
(propylsulfonylamino) 2,2,2-trifluoroacetate 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 (propylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87812649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).