2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C24H28F3O6S- — CID 177111565

IUPAC2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(C(F)(F)F)c(OC2(C#CC3CCCCC3)CCCCC2)c1
InChIInChI=1S/C24H29F3O6S/c25-24(26,27)20-10-9-19(22(28)32-15-16-34(29,30)31)17-21(20)33-23(12-5-2-6-13-23)14-11-18-7-3-1-4-8-18/h9-10,17-18H,1-8,12-13,15-16H2,(H,29,30,31)/p-1
InChIKeyZIRBDMFKWIJIPF-UHFFFAOYSA-M
MW501.54 g/mol
LogP5.07
Rot. Bonds6

About 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111565) has the molecular formula C24H28F3O6S- and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111565
Molecular FormulaC24H28F3O6S-
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(C(F)(F)F)c(OC2(C#CC3CCCCC3)CCCCC2)c1
InChIInChI=1S/C24H29F3O6S/c25-24(26,27)20-10-9-19(22(28)32-15-16-34(29,30)31)17-21(20)33-23(12-5-2-6-13-23)14-11-18-7-3-1-4-8-18/h9-10,17-18H,1-8,12-13,15-16H2,(H,29,30,31)/p-1
InChIKeyZIRBDMFKWIJIPF-UHFFFAOYSA-M
XLogP5.07
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111565) is 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is O=C(OCCS(=O)(=O)[O-])c1ccc(C(F)(F)F)c(OC2(C#CC3CCCCC3)CCCCC2)c1.
What is the InChIKey of 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is ZIRBDMFKWIJIPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29F3O6S/c25-24(26,27)20-10-9-19(22(28)32-15-16-34(29,30)31)17-21(20)33-23(12-5-2-6-13-23)14-11-18-7-3-1-4-8-18/h9-10,17-18H,1-8,12-13,15-16H2,(H,29,30,31)/p-1.
What are the key properties of 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 501.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).