4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol

C22H9F5S — CID 86042724

IUPAC4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
SMILESFc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(S)cc3)cc2)c(F)c1F
InChIInChI=1S/C22H9F5S/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(28)11-8-15/h1-2,4-5,7-8,10-11,28H
InChIKeyNWKXCXQGJUPPJO-UHFFFAOYSA-N
MW400.37 g/mol
LogP5.47
Rot. Bonds

About 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol

4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol (PubChem CID 86042724) has the molecular formula C22H9F5S and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol.

Molecular Properties

Compound Name4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
PubChem CID86042724
Molecular FormulaC22H9F5S
Molecular Weight400.37 g/mol
Exact Mass400.03
IUPAC Name4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
SMILESFc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(S)cc3)cc2)c(F)c1F
InChIInChI=1S/C22H9F5S/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(28)11-8-15/h1-2,4-5,7-8,10-11,28H
InChIKeyNWKXCXQGJUPPJO-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol?
The IUPAC name of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol (CID 86042724) is 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol.
What is the SMILES notation for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol?
The canonical SMILES for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol is Fc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(S)cc3)cc2)c(F)c1F.
What is the InChIKey of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol?
The InChIKey is NWKXCXQGJUPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F5S/c23-18-17(19(24)21(26)22(27)20(18)25)12-9-14-4-1-13(2-5-14)3-6-15-7-10-16(28)11-8-15/h1-2,4-5,7-8,10-11,28H.
What are the key properties of 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol?
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol has a molecular weight of 400.37 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol is sourced from PubChem (CID 86042724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).