pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane

C12H13F5OS — CID 155206613

IUPACpentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane
SMILESC#CCOC(C)(CS(F)(F)(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F5OS/c1-3-9-18-12(2,10-19(13,14,15,16)17)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyUZUMLKORIRILEG-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.85
Rot. Bonds5

About pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane

pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane (PubChem CID 155206613) has the molecular formula C12H13F5OS and a molecular weight of 300.29 g/mol. Its IUPAC name is pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane
PubChem CID155206613
Molecular FormulaC12H13F5OS
Molecular Weight300.29 g/mol
Exact Mass300.06
IUPAC Namepentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane
SMILESC#CCOC(C)(CS(F)(F)(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F5OS/c1-3-9-18-12(2,10-19(13,14,15,16)17)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyUZUMLKORIRILEG-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane?
The IUPAC name of pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane (CID 155206613) is pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane is C#CCOC(C)(CS(F)(F)(F)(F)F)c1ccccc1.
What is the InChIKey of pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane?
The InChIKey is UZUMLKORIRILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5OS/c1-3-9-18-12(2,10-19(13,14,15,16)17)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3.
What are the key properties of pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane?
pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane has a molecular weight of 300.29 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(2-phenyl-2-prop-2-ynoxypropyl)-λ6-sulfane is sourced from PubChem (CID 155206613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).