pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane

C23H35F5O2S — CID 170689214

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

About pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane

pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane (PubChem CID 170689214) has the molecular formula C23H35F5O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane
PubChem CID170689214
Molecular FormulaC23H35F5O2S
Molecular Weight470.59 g/mol
Exact Mass470.23
IUPAC Namepentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane
SMILESCC(C)OCCOCCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C23H35F5O2S/c1-21(2)30-20-19-29-18-12-10-8-6-4-3-5-7-9-11-13-22-14-16-23(17-15-22)31(24,25,26,27)28/h14-17,21H,3-10,12,18-20H2,1-2H3
InChIKeyQTZDJXOZKYSWJP-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'}

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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-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane (CID 170689214) is pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane is CC(C)OCCOCCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane?
The InChIKey is QTZDJXOZKYSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O2S/c1-21(2)30-20-19-29-18-12-10-8-6-4-3-5-7-9-11-13-22-14-16-23(17-15-22)31(24,25,26,27)28/h14-17,21H,3-10,12,18-20H2,1-2H3.
What are the key properties of pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-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-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 170689214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).