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

C49H53F4O5S- — CID 176603584

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(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(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)/p-1
InChIKeyRFHJMABOIZIEME-UHFFFAOYSA-M
MW830.02 g/mol
LogP10.72
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603584) has the molecular formula C49H53F4O5S- and a molecular weight of 830.02 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]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
PubChem CID176603584
Molecular FormulaC49H53F4O5S-
Molecular Weight830.02 g/mol
Exact Mass829.36
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(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(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)/p-1
InChIKeyRFHJMABOIZIEME-UHFFFAOYSA-M
XLogP10.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 510.72
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'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932
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-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
CID 176603166
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
2,3,5,6-Tetrafluoro-4-(2-phenanthren-2-yl-6-phenanthren-3-yl-4-phenanthren-9-ylbenzoyl)oxybenzenesulfonate
CID 176603386
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
CID 176603479
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

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]oxybenzenesulfonate?
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]oxybenzenesulfonate (CID 176603584) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate.
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]oxybenzenesulfonate?
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]oxybenzenesulfonate 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]oxybenzenesulfonate?
The InChIKey is RFHJMABOIZIEME-UHFFFAOYSA-M. 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)/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)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate has a molecular weight of 830.02 g/mol, XLogP of 10.72, 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-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).