2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C18H20F3O8S- — CID 177111109

IUPAC2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C18H21F3O8S/c1-2-17(10-12-4-6-15(17)27-12)28-14-9-11(3-5-13(14)29-18(19,20)21)16(22)26-7-8-30(23,24)25/h3,5,9,12,15H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1
InChIKeyZGUYKNROWFGQQX-UHFFFAOYSA-M
MW453.41 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111109) has the molecular formula C18H20F3O8S- and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111109
Molecular FormulaC18H20F3O8S-
Molecular Weight453.41 g/mol
Exact Mass453.08
IUPAC Name2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C18H21F3O8S/c1-2-17(10-12-4-6-15(17)27-12)28-14-9-11(3-5-13(14)29-18(19,20)21)16(22)26-7-8-30(23,24)25/h3,5,9,12,15H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1
InChIKeyZGUYKNROWFGQQX-UHFFFAOYSA-M
XLogP2.77
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111109) is 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2.
What is the InChIKey of 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is ZGUYKNROWFGQQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F3O8S/c1-2-17(10-12-4-6-15(17)27-12)28-14-9-11(3-5-13(14)29-18(19,20)21)16(22)26-7-8-30(23,24)25/h3,5,9,12,15H,2,4,6-8,10H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 453.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).