pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane

C23H35F5O2S — CID 170688919

IUPACpentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane
SMILESCC(C)OCCCOCCCCCCCCCc1ccc(C#CS(F)(F)(F)(F)F)cc1
InChIInChI=1S/C23H35F5O2S/c1-21(2)30-19-10-18-29-17-9-7-5-3-4-6-8-11-22-12-14-23(15-13-22)16-20-31(24,25,26,27)28/h12-15,21H,3-11,17-19H2,1-2H3
InChIKeyAMUBCYSUMSDDMM-UHFFFAOYSA-N
MW470.59 g/mol
LogP8.40
Rot. Bonds15

About pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane

pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane (PubChem CID 170688919) has the molecular formula C23H35F5O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane
PubChem CID170688919
Molecular FormulaC23H35F5O2S
Molecular Weight470.59 g/mol
Exact Mass470.23
IUPAC Namepentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane
SMILESCC(C)OCCCOCCCCCCCCCc1ccc(C#CS(F)(F)(F)(F)F)cc1
InChIInChI=1S/C23H35F5O2S/c1-21(2)30-19-10-18-29-17-9-7-5-3-4-6-8-11-22-12-14-23(15-13-22)16-20-31(24,25,26,27)28/h12-15,21H,3-11,17-19H2,1-2H3
InChIKeyAMUBCYSUMSDDMM-UHFFFAOYSA-N
XLogP8.40
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 ≤ 58.40
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

1-(5-Butan-2-yloxypentyl)-4-(trifluoromethyl)benzene
CID 90877039
1-[3-[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene
CID 139555814
1-[2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene
CID 139555815
1-(12-Ethoxydodec-1-ynyl)-4-(trifluoromethyl)benzene
CID 156096295
1-(11-Propoxyundec-1-ynyl)-4-(trifluoromethyl)benzene
CID 156096352
1-(7-Propoxyhexadecyl)-4-(trifluoromethyl)benzene
CID 159523568
1-[12-(3-Ethoxypropoxy)dodec-1-ynyl]-4-fluorobenzene
CID 162744356
2-[12-(3-Ethoxypropoxy)dodec-1-ynyl]-1,3,5-trifluorobenzene
CID 162744378
1-[12-(3-Ethoxypropoxy)dodec-1-ynyl]-3-fluorobenzene
CID 162744769
1-Fluoro-4-[12-(3-propan-2-yloxypropoxy)dodec-1-ynyl]benzene
CID 170688773
1-Fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170688781
Pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodecyl]phenyl]-lambda6-sulfane
CID 170688783

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane (CID 170688919) is pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane is CC(C)OCCCOCCCCCCCCCc1ccc(C#CS(F)(F)(F)(F)F)cc1.
What is the InChIKey of pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane?
The InChIKey is AMUBCYSUMSDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O2S/c1-21(2)30-19-10-18-29-17-9-7-5-3-4-6-8-11-22-12-14-23(15-13-22)16-20-31(24,25,26,27)28/h12-15,21H,3-11,17-19H2,1-2H3.
What are the key properties of pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane?
pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane has a molecular weight of 470.59 g/mol, XLogP of 8.40, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-λ6-sulfane is sourced from PubChem (CID 170688919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).