4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol

C22H5F15OS2 — CID 177164144

About 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol

4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol (PubChem CID 177164144) has the molecular formula C22H5F15OS2 and a molecular weight of 634.39 g/mol. Its IUPAC name is 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol.

Molecular Properties

• Compound Name: 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol
• PubChem CID: 177164144
• Molecular Formula: C22H5F15OS2
• Molecular Weight: 634.39 g/mol
• Exact Mass: 633.95
• IUPAC Name: 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol
• SMILES: Fc1c(F)c(S(F)(F)(F)(F)F)c(F)c(F)c1Oc1c(F)c(F)c(-c2ccc(S)cc2)c2c(F)c(F)c(F)c(F)c12
• InChI: InChI=1S/C22H5F15OS2/c23-10-7(5-1-3-6(39)4-2-5)8-9(12(25)14(27)13(26)11(8)24)20(15(10)28)38-21-16(29)18(31)22(19(32)17(21)30)40(33,34,35,36)37/h1-4,39H
• InChIKey: LPFOSCZSODLMCN-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 9.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.39
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol?

The IUPAC name of 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol (CID 177164144) is 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol.

What is the SMILES notation for 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol?

The canonical SMILES for 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol is Fc1c(F)c(S(F)(F)(F)(F)F)c(F)c(F)c1Oc1c(F)c(F)c(-c2ccc(S)cc2)c2c(F)c(F)c(F)c(F)c12.

What is the InChIKey of 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol?

The InChIKey is LPFOSCZSODLMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H5F15OS2/c23-10-7(5-1-3-6(39)4-2-5)8-9(12(25)14(27)13(26)11(8)24)20(15(10)28)38-21-16(29)18(31)22(19(32)17(21)30)40(33,34,35,36)37/h1-4,39H.

What are the key properties of 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol?

4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol has a molecular weight of 634.39 g/mol, XLogP of 10.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol is sourced from PubChem (CID 177164144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).