2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol

C22HF15S2 — CID 177164216

About 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol

2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol (PubChem CID 177164216) has the molecular formula C22HF15S2 and a molecular weight of 614.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol
• PubChem CID: 177164216
• Molecular Formula: C22HF15S2
• Molecular Weight: 614.35 g/mol
• Exact Mass: 613.93
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol
• SMILES: Fc1c(F)c(F)c(Sc2c(F)c(F)c(-c3c(F)c(F)c(S)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F
• InChI: InChI=1S/C22HF15S2/c23-5-2-1(3-7(25)15(33)20(38)16(34)8(3)26)6(24)17(35)21(4(2)9(27)11(29)10(5)28)39-22-18(36)13(31)12(30)14(32)19(22)37/h38H
• InChIKey: UOOHDIMBPUFONT-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.35
LogP ≤ 5	9.03
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 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol (CID 177164216) is 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol is Fc1c(F)c(F)c(Sc2c(F)c(F)c(-c3c(F)c(F)c(S)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol?

The InChIKey is UOOHDIMBPUFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22HF15S2/c23-5-2-1(3-7(25)15(33)20(38)16(34)8(3)26)6(24)17(35)21(4(2)9(27)11(29)10(5)28)39-22-18(36)13(31)12(30)14(32)19(22)37/h38H.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol?

2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol has a molecular weight of 614.35 g/mol, XLogP of 9.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,3,5,6,7,8-hexafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylnaphthalen-1-yl]benzenethiol is sourced from PubChem (CID 177164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).