2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid

C48H54F4O6S2 — CID 176604437

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F
InChIInChI=1S/C48H54F4O6S2/c49-42-44(51)48(59(53,54)55)45(52)43(50)46(42)58-60(56,57)47-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(47)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55)
InChIKeyIPFQXZOBHIKYDP-UHFFFAOYSA-N
MW867.08 g/mol
LogP10.61
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176604437) has the molecular formula C48H54F4O6S2 and a molecular weight of 867.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176604437
Molecular FormulaC48H54F4O6S2
Molecular Weight867.08 g/mol
Exact Mass866.33
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F
InChIInChI=1S/C48H54F4O6S2/c49-42-44(51)48(59(53,54)55)45(52)43(50)46(42)58-60(56,57)47-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(47)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55)
InChIKeyIPFQXZOBHIKYDP-UHFFFAOYSA-N
XLogP10.61
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.08
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176604437) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is IPFQXZOBHIKYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F4O6S2/c49-42-44(51)48(59(53,54)55)45(52)43(50)46(42)58-60(56,57)47-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(47)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 867.08 g/mol, XLogP of 10.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176604437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).