3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol

C20H29F5O2S — CID 162744237

IUPAC3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol
SMILESOCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H29F5O2S/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26/h12-15,26H,1-7,9-10,16-18H2
InChIKeyRDXAEYGMGNVHAU-UHFFFAOYSA-N
MW428.51 g/mol
LogP7.22
Rot. Bonds13

About 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol

3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol (PubChem CID 162744237) has the molecular formula C20H29F5O2S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol.

Molecular Properties

Compound Name3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol
PubChem CID162744237
Molecular FormulaC20H29F5O2S
Molecular Weight428.51 g/mol
Exact Mass428.18
IUPAC Name3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol
SMILESOCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H29F5O2S/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26/h12-15,26H,1-7,9-10,16-18H2
InChIKeyRDXAEYGMGNVHAU-UHFFFAOYSA-N
XLogP7.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol?
The IUPAC name of 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol (CID 162744237) is 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol.
What is the SMILES notation for 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol?
The canonical SMILES for 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol is OCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol?
The InChIKey is RDXAEYGMGNVHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O2S/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26/h12-15,26H,1-7,9-10,16-18H2.
What are the key properties of 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol?
3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol has a molecular weight of 428.51 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-ol is sourced from PubChem (CID 162744237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).