2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C39H41F4O10S- — CID 176605180

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C39H42F4O10S/c40-27-29(42)36(54(47,48)49)30(43)28(41)33(27)51-38(45)25-26-32-35(53-39(26)46)34(31(25)50-32)52-37(44)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25-26,31-32,34-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyFLAURNMOTXRSIR-UHFFFAOYSA-M
MW777.81 g/mol
LogP7.36
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176605180) has the molecular formula C39H41F4O10S- and a molecular weight of 777.81 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
PubChem CID176605180
Molecular FormulaC39H41F4O10S-
Molecular Weight777.81 g/mol
Exact Mass777.24
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C39H42F4O10S/c40-27-29(42)36(54(47,48)49)30(43)28(41)33(27)51-38(45)25-26-32-35(53-39(26)46)34(31(25)50-32)52-37(44)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25-26,31-32,34-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyFLAURNMOTXRSIR-UHFFFAOYSA-M
XLogP7.36
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176605180) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The InChIKey is FLAURNMOTXRSIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H42F4O10S/c40-27-29(42)36(54(47,48)49)30(43)28(41)33(27)51-38(45)25-26-32-35(53-39(26)46)34(31(25)50-32)52-37(44)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25-26,31-32,34-35H,1-15H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 777.81 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176605180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).