2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate

C42H41F4O12S2- — CID 176605329

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176605329) has the molecular formula C42H41F4O12S2- and a molecular weight of 877.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate
• PubChem CID: 176605329
• Molecular Formula: C42H41F4O12S2-
• Molecular Weight: 877.90 g/mol
• Exact Mass: 877.20
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate
• SMILES: O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4OC3C3C5CCC(O5)C43)cc(C3CC4OC3C3C5CCC(O5)C43)cc2C2CC3OC2C2C4CCC(O4)C32)c(F)c1F
• InChI: InChI=1S/C42H42F4O12S2/c43-33-35(45)42(59(47,48)49)36(46)34(44)40(33)58-60(50,51)41-16(14-10-25-28-19-2-5-22(53-19)31(28)38(14)56-25)7-12(13-9-24-27-18-1-4-21(52-18)30(27)37(13)55-24)8-17(41)15-11-26-29-20-3-6-23(54-20)32(29)39(15)57-26/h7-8,13-15,18-32,37-39H,1-6,9-11H2,(H,47,48,49)/p-1
• InChIKey: CBBAQOZJVPTUIV-UHFFFAOYSA-M
• XLogP: 5.06
• TPSA: 155.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate (CID 176605329) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4OC3C3C5CCC(O5)C43)cc(C3CC4OC3C3C5CCC(O5)C43)cc2C2CC3OC2C2C4CCC(O4)C32)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate?

The InChIKey is CBBAQOZJVPTUIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42F4O12S2/c43-33-35(45)42(59(47,48)49)36(46)34(44)40(33)58-60(50,51)41-16(14-10-25-28-19-2-5-22(53-19)31(28)38(14)56-25)7-12(13-9-24-27-18-1-4-21(52-18)30(27)37(13)55-24)8-17(41)15-11-26-29-20-3-6-23(54-20)32(29)39(15)57-26/h7-8,13-15,18-32,37-39H,1-6,9-11H2,(H,47,48,49)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 877.90 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176605329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).