2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C39H44F4O10S2 — CID 176603203

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C1OC2C3CC(C2OS(=O)(=O)c2c(C4CCCCC4)cc(C4CCCCC4)cc2C2CCCCC2)C(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C13
InChIInChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-26-18-25-27(28)38(44)51-33(25)34(26)53-55(49,50)36-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(36)21-14-8-3-9-15-21/h16-17,19-21,25-28,33-34H,1-15,18H2,(H,46,47,48)
InChIKeyBWQKGIDKALETPA-UHFFFAOYSA-N
MW812.90 g/mol
LogP8.12
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 176603203) has the molecular formula C39H44F4O10S2 and a molecular weight of 812.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID176603203
Molecular FormulaC39H44F4O10S2
Molecular Weight812.90 g/mol
Exact Mass812.23
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C1OC2C3CC(C2OS(=O)(=O)c2c(C4CCCCC4)cc(C4CCCCC4)cc2C2CCCCC2)C(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C13
InChIInChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-26-18-25-27(28)38(44)51-33(25)34(26)53-55(49,50)36-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(36)21-14-8-3-9-15-21/h16-17,19-21,25-28,33-34H,1-15,18H2,(H,46,47,48)
InChIKeyBWQKGIDKALETPA-UHFFFAOYSA-N
XLogP8.12
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid 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-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 176603203) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C1OC2C3CC(C2OS(=O)(=O)c2c(C4CCCCC4)cc(C4CCCCC4)cc2C2CCCCC2)C(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C13.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is BWQKGIDKALETPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-26-18-25-27(28)38(44)51-33(25)34(26)53-55(49,50)36-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(36)21-14-8-3-9-15-21/h16-17,19-21,25-28,33-34H,1-15,18H2,(H,46,47,48).
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 812.90 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).