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]oxybenzenesulfonate

C50H55F4O5S- — CID 176636683

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]oxybenzenesulfonate
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)/p-1
InChIKeyFRKSAGLKQWKJEZ-UHFFFAOYSA-M
MW844.04 g/mol
LogP11.26
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]oxybenzenesulfonate

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]oxybenzenesulfonate (PubChem CID 176636683) has the molecular formula C50H55F4O5S- and a molecular weight of 844.04 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]oxybenzenesulfonate.

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]oxybenzenesulfonate
PubChem CID176636683
Molecular FormulaC50H55F4O5S-
Molecular Weight844.04 g/mol
Exact Mass843.37
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]oxybenzenesulfonate
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)/p-1
InChIKeyFRKSAGLKQWKJEZ-UHFFFAOYSA-M
XLogP11.26
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.04
LogP ≤ 511.26
H-Bond Donors ≤ 50
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': '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]oxybenzenesulfonate with MolForge

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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-[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]oxybenzenesulfonate?
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]oxybenzenesulfonate (CID 176636683) 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]oxybenzenesulfonate.
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]oxybenzenesulfonate?
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]oxybenzenesulfonate 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]oxybenzenesulfonate?
The InChIKey is FRKSAGLKQWKJEZ-UHFFFAOYSA-M. 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)/p-1.
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]oxybenzenesulfonate?
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]oxybenzenesulfonate has a molecular weight of 844.04 g/mol, XLogP of 11.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]oxybenzenesulfonate is sourced from PubChem (CID 176636683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).