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

C49H54F4O5S — CID 176603585

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2C4CCC(C4)C32)cc(C2CC3CC2C2C4CCC(C4)C32)cc1C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C49H54F4O5S/c50-43-45(52)48(59(55,56)57)46(53)44(51)47(43)58-49(54)42-34(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(42)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,55,56,57)
InChIKeyRFHJMABOIZIEME-UHFFFAOYSA-N
MW831.02 g/mol
LogP11.07
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603585) has the molecular formula C49H54F4O5S and a molecular weight of 831.02 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)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176603585
Molecular FormulaC49H54F4O5S
Molecular Weight831.02 g/mol
Exact Mass830.36
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2C4CCC(C4)C32)cc(C2CC3CC2C2C4CCC(C4)C32)cc1C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C49H54F4O5S/c50-43-45(52)48(59(55,56)57)46(53)44(51)47(43)58-49(54)42-34(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(42)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,55,56,57)
InChIKeyRFHJMABOIZIEME-UHFFFAOYSA-N
XLogP11.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
CID 176603479
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176603584
4-[2,5-Bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603591
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603606
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonate
CID 176603670
2,3,5,6-Tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 176603745
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603772
2,3,5,6-Tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603852
2,3,5,6-Tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
CID 176604283

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)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic acid (CID 176603585) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic 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)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC3CC2C2C4CCC(C4)C32)cc(C2CC3CC2C2C4CCC(C4)C32)cc1C1CC2CC1C1C3CCC(C3)C21.
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)benzoyl]oxybenzenesulfonic acid?
The InChIKey is RFHJMABOIZIEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F4O5S/c50-43-45(52)48(59(55,56)57)46(53)44(51)47(43)58-49(54)42-34(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(42)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,55,56,57).
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)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 831.02 g/mol, XLogP of 11.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).