2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate

C39H41F4O4S4- — CID 176604409

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate (PubChem CID 176604409) has the molecular formula C39H41F4O4S4- and a molecular weight of 778.01 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate
• PubChem CID: 176604409
• Molecular Formula: C39H41F4O4S4-
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.18
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate
• SMILES: O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4SC3C3CCCC43)cc(C3CC4SC3C3CCCC43)cc2C2CC3SC2C2CCCC32)c(F)c1F
• InChI: InChI=1S/C39H42F4O4S4/c40-30-32(42)39(51(44,45)46)33(43)31(41)35(30)47-34-23(25-13-28-17-5-2-8-20(17)37(25)49-28)10-15(22-12-27-16-4-1-7-19(16)36(22)48-27)11-24(34)26-14-29-18-6-3-9-21(18)38(26)50-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,44,45,46)/p-1
• InChIKey: YHKVWVFXTUYKQT-UHFFFAOYSA-M
• XLogP: 10.10
• TPSA: 66.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate (CID 176604409) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4SC3C3CCCC43)cc(C3CC4SC3C3CCCC43)cc2C2CC3SC2C2CCCC32)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate?

The InChIKey is YHKVWVFXTUYKQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H42F4O4S4/c40-30-32(42)39(51(44,45)46)33(43)31(41)35(30)47-34-23(25-13-28-17-5-2-8-20(17)37(25)49-28)10-15(22-12-27-16-4-1-7-19(16)36(22)48-27)11-24(34)26-14-29-18-6-3-9-21(18)38(26)50-29/h10-11,16-22,25-29,36-38H,1-9,12-14H2,(H,44,45,46)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate?

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate has a molecular weight of 778.01 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176604409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).