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

C48H53F4O6S2- — CID 176604436

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyIPFQXZOBHIKYDP-UHFFFAOYSA-M
MW866.07 g/mol
LogP10.27
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604436) has the molecular formula C48H53F4O6S2- and a molecular weight of 866.07 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]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604436
Molecular FormulaC48H53F4O6S2-
Molecular Weight866.07 g/mol
Exact Mass865.32
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyIPFQXZOBHIKYDP-UHFFFAOYSA-M
XLogP10.27
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]sulfonyloxybenzenesulfonate?
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]sulfonyloxybenzenesulfonate (CID 176604436) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate.
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]sulfonyloxybenzenesulfonate?
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]sulfonyloxybenzenesulfonate 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]sulfonyloxybenzenesulfonate?
The InChIKey is IPFQXZOBHIKYDP-UHFFFAOYSA-M. 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)/p-1.
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]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 866.07 g/mol, XLogP of 10.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).