pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane

C19H19F5OS — CID 155206595

IUPACpentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane
SMILESCC#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19F5OS/c1-2-3-10-15-25-19(16-26(20,21,22,23)24,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14H,10,15-16H2,1H3
InChIKeyWZPUYPKPHMAICC-UHFFFAOYSA-N
MW390.42 g/mol
LogP6.66
Rot. Bonds7

About pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane

pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane (PubChem CID 155206595) has the molecular formula C19H19F5OS and a molecular weight of 390.42 g/mol. Its IUPAC name is pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane
PubChem CID155206595
Molecular FormulaC19H19F5OS
Molecular Weight390.42 g/mol
Exact Mass390.11
IUPAC Namepentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane
SMILESCC#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19F5OS/c1-2-3-10-15-25-19(16-26(20,21,22,23)24,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14H,10,15-16H2,1H3
InChIKeyWZPUYPKPHMAICC-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane?
The IUPAC name of pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane (CID 155206595) is pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane is CC#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane?
The InChIKey is WZPUYPKPHMAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5OS/c1-2-3-10-15-25-19(16-26(20,21,22,23)24,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14H,10,15-16H2,1H3.
What are the key properties of pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane?
pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane has a molecular weight of 390.42 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-λ6-sulfane is sourced from PubChem (CID 155206595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).