2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C38H43F4O8S- — CID 176604918

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2OC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H44F4O8S/c39-31-33(41)36(51(45,46)47)34(42)32(40)35(31)50-37(43)26-18-28-29(19-27(26)48-28)49-38(44)30-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(30)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,45,46,47)/p-1
InChIKeyGEDHKEQZHYKMTR-UHFFFAOYSA-M
MW735.81 g/mol
LogP8.60
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176604918) has the molecular formula C38H43F4O8S- and a molecular weight of 735.81 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
PubChem CID176604918
Molecular FormulaC38H43F4O8S-
Molecular Weight735.81 g/mol
Exact Mass735.26
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2OC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H44F4O8S/c39-31-33(41)36(51(45,46)47)34(42)32(40)35(31)50-37(43)26-18-28-29(19-27(26)48-28)49-38(44)30-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(30)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,45,46,47)/p-1
InChIKeyGEDHKEQZHYKMTR-UHFFFAOYSA-M
XLogP8.60
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.81
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 176604918) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(OC1CC2OC1CC2C(=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-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is GEDHKEQZHYKMTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H44F4O8S/c39-31-33(41)36(51(45,46)47)34(42)32(40)35(31)50-37(43)26-18-28-29(19-27(26)48-28)49-38(44)30-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(30)22-14-8-3-9-15-22/h16-17,20-22,26-29H,1-15,18-19H2,(H,45,46,47)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 735.81 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).