[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium

C5H8F3NO3S — CID 175011779

IUPAC[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium
SMILESCOC(=O)CCN[S+]([O-])C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-12-4(10)2-3-9-13(11)5(6,7)8/h9H,2-3H2,1H3
InChIKeyYPOAAFPFIVPJFW-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.32
Rot. Bonds4

About [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium

[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium (PubChem CID 175011779) has the molecular formula C5H8F3NO3S and a molecular weight of 219.18 g/mol. Its IUPAC name is [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium.

Molecular Properties

Compound Name[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium
PubChem CID175011779
Molecular FormulaC5H8F3NO3S
Molecular Weight219.18 g/mol
Exact Mass219.02
IUPAC Name[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium
SMILESCOC(=O)CCN[S+]([O-])C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-12-4(10)2-3-9-13(11)5(6,7)8/h9H,2-3H2,1H3
InChIKeyYPOAAFPFIVPJFW-UHFFFAOYSA-N
XLogP0.32
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium?
The IUPAC name of [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium (CID 175011779) is [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium.
What is the SMILES notation for [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium?
The canonical SMILES for [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium is COC(=O)CCN[S+]([O-])C(F)(F)F.
What is the InChIKey of [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium?
The InChIKey is YPOAAFPFIVPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3S/c1-12-4(10)2-3-9-13(11)5(6,7)8/h9H,2-3H2,1H3.
What are the key properties of [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium?
[(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium has a molecular weight of 219.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium is sourced from PubChem (CID 175011779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).