2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid

C43H42F4O5S7 — CID 176603167

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603167) has the molecular formula C43H42F4O5S7 and a molecular weight of 939.26 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid
• PubChem CID: 176603167
• Molecular Formula: C43H42F4O5S7
• Molecular Weight: 939.26 g/mol
• Exact Mass: 938.10
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3SC2C2C4CCC(S4)C32)cc(C2CC3SC2C2C4CCC(S4)C32)cc1C1CC2SC1C1C3CCC(S3)C21
• InChI: InChI=1S/C43H42F4O5S7/c44-34-36(46)42(59(49,50)51)37(47)35(45)38(34)52-43(48)27-14(16-10-25-29-19-2-5-22(54-19)32(29)40(16)57-25)7-12(13-9-24-28-18-1-4-21(53-18)31(28)39(13)56-24)8-15(27)17-11-26-30-20-3-6-23(55-20)33(30)41(17)58-26/h7-8,13,16-26,28-33,39-41H,1-6,9-11H2,(H,49,50,51)
• InChIKey: PUQXLAWUAOVJQG-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.26
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid (CID 176603167) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3SC2C2C4CCC(S4)C32)cc(C2CC3SC2C2C4CCC(S4)C32)cc1C1CC2SC1C1C3CCC(S3)C21.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid?

The InChIKey is PUQXLAWUAOVJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4O5S7/c44-34-36(46)42(59(49,50)51)37(47)35(45)38(34)52-43(48)27-14(16-10-25-29-19-2-5-22(54-19)32(29)40(16)57-25)7-12(13-9-24-28-18-1-4-21(53-18)31(28)39(13)56-24)8-15(27)17-11-26-30-20-3-6-23(55-20)33(30)41(17)58-26/h7-8,13,16-26,28-33,39-41H,1-6,9-11H2,(H,49,50,51).

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 939.26 g/mol, XLogP of 10.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).