2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid

C50H56F4O5S — CID 176636684

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(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(C2CC3CC2CC32CC3CCC2C3)cc1C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C50H56F4O5S/c51-43-45(53)48(60(56,57)58)46(54)44(52)47(43)59-49(55)42-36(32-13-26-15-34(32)40-23-4-2-21(8-23)38(26)40)11-25(31-17-30-10-28(31)19-50(30)18-20-1-6-29(50)7-20)12-37(42)33-14-27-16-35(33)41-24-5-3-22(9-24)39(27)41/h11-12,20-24,26-35,38-41H,1-10,13-19H2,(H,56,57,58)
InChIKeyFRKSAGLKQWKJEZ-UHFFFAOYSA-N
MW845.05 g/mol
LogP11.60
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176636684) has the molecular formula C50H56F4O5S and a molecular weight of 845.05 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176636684
Molecular FormulaC50H56F4O5S
Molecular Weight845.05 g/mol
Exact Mass844.38
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(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(C2CC3CC2CC32CC3CCC2C3)cc1C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C50H56F4O5S/c51-43-45(53)48(60(56,57)58)46(54)44(52)47(43)59-49(55)42-36(32-13-26-15-34(32)40-23-4-2-21(8-23)38(26)40)11-25(31-17-30-10-28(31)19-50(30)18-20-1-6-29(50)7-20)12-37(42)33-14-27-16-35(33)41-24-5-3-22(9-24)39(27)41/h11-12,20-24,26-35,38-41H,1-10,13-19H2,(H,56,57,58)
InChIKeyFRKSAGLKQWKJEZ-UHFFFAOYSA-N
XLogP11.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.05
LogP ≤ 511.60
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-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid (CID 176636684) is 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(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-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(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(C2CC3CC2CC32CC3CCC2C3)cc1C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is FRKSAGLKQWKJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F4O5S/c51-43-45(53)48(60(56,57)58)46(54)44(52)47(43)59-49(55)42-36(32-13-26-15-34(32)40-23-4-2-21(8-23)38(26)40)11-25(31-17-30-10-28(31)19-50(30)18-20-1-6-29(50)7-20)12-37(42)33-14-27-16-35(33)41-24-5-3-22(9-24)39(27)41/h11-12,20-24,26-35,38-41H,1-10,13-19H2,(H,56,57,58).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 845.05 g/mol, XLogP of 11.60, 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-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).