pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

C21H29F5OS — CID 88523422

IUPACpentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29F5OS/c1-2-3-4-5-6-17-27-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)28(22,23,24,25)26/h11-12,15-16,18,20H,2-6,9-10,13-14,17H2,1H3
InChIKeyNZFZRNUFOWEMQZ-UHFFFAOYSA-N
MW424.52 g/mol
LogP8.24
Rot. Bonds8

About pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (PubChem CID 88523422) has the molecular formula C21H29F5OS and a molecular weight of 424.52 g/mol. Its IUPAC name is pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
PubChem CID88523422
Molecular FormulaC21H29F5OS
Molecular Weight424.52 g/mol
Exact Mass424.19
IUPAC Namepentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane
SMILESCCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29F5OS/c1-2-3-4-5-6-17-27-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)28(22,23,24,25)26/h11-12,15-16,18,20H,2-6,9-10,13-14,17H2,1H3
InChIKeyNZFZRNUFOWEMQZ-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 58.24
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-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane (CID 88523422) is pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is CCCCCCCOC1CCC(C#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC1.
What is the InChIKey of pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
The InChIKey is NZFZRNUFOWEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F5OS/c1-2-3-4-5-6-17-27-20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)28(22,23,24,25)26/h11-12,15-16,18,20H,2-6,9-10,13-14,17H2,1H3.
What are the key properties of pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane has a molecular weight of 424.52 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 88523422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).