pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane

C23H35F5O2S — CID 170689143

IUPACpentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane
SMILESCC(C)OCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C23H35F5O2S/c1-21(2)30-20-12-19-29-18-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)31(24,25,26,27)28/h14-17,21H,3-9,11-12,18-20H2,1-2H3
InChIKeyZCYQYMPEJYDLOL-UHFFFAOYSA-N
MW470.59 g/mol
LogP8.65
Rot. Bonds15

About pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane

pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane (PubChem CID 170689143) has the molecular formula C23H35F5O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane
PubChem CID170689143
Molecular FormulaC23H35F5O2S
Molecular Weight470.59 g/mol
Exact Mass470.23
IUPAC Namepentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane
SMILESCC(C)OCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C23H35F5O2S/c1-21(2)30-20-12-19-29-18-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)31(24,25,26,27)28/h14-17,21H,3-9,11-12,18-20H2,1-2H3
InChIKeyZCYQYMPEJYDLOL-UHFFFAOYSA-N
XLogP8.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1,1,2,2-Tetrafluoro-2-(4-hexoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53687364
Pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53703116
[4-[1,1,2,2-Tetrafluoro-2-(4-propoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 53801573
Pentafluoro-[4-[2-(4-propoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 53942689
[4-[2-(4-Ethoxycyclohexyl)ethyl]phenyl]-pentafluoro-lambda6-sulfane
CID 53995978
[4-[1,1,2,2-Tetrafluoro-2-(4-octoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54103759
[4-[1,1,2,2-Tetrafluoro-2-(4-heptoxycyclohexyl)ethyl]phenyl] thiohypofluorite
CID 54113312
[4-[2-(4-Ethoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
CID 54131133
[4-[2-(4-Butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
CID 54183500
Pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 54414509
[4-[2-(4-Butoxycyclohexyl)ethyl]phenyl]-pentafluoro-lambda6-sulfane
CID 54505579
Pentafluoro-[4-[2-(4-octoxycyclohexyl)ethyl]phenyl]-lambda6-sulfane
CID 54574274

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane (CID 170689143) is pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane is CC(C)OCCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane?
The InChIKey is ZCYQYMPEJYDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O2S/c1-21(2)30-20-12-19-29-18-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)31(24,25,26,27)28/h14-17,21H,3-9,11-12,18-20H2,1-2H3.
What are the key properties of pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane has a molecular weight of 470.59 g/mol, XLogP of 8.65, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 170689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).