2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C20H24F3O7S- — CID 177111781

IUPAC2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C20H25F3O7S/c1-3-19(2,15-11-13-5-7-16(15)29-13)30-17-10-12(4-6-14(17)20(21,22)23)18(24)28-8-9-31(25,26)27/h4,6,10,13,15-16H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyFFGOBTCHQXLMNJ-UHFFFAOYSA-M
MW465.47 g/mol
LogP3.52
Rot. Bonds8

About 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111781) has the molecular formula C20H24F3O7S- and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111781
Molecular FormulaC20H24F3O7S-
Molecular Weight465.47 g/mol
Exact Mass465.12
IUPAC Name2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C20H25F3O7S/c1-3-19(2,15-11-13-5-7-16(15)29-13)30-17-10-12(4-6-14(17)20(21,22)23)18(24)28-8-9-31(25,26)27/h4,6,10,13,15-16H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1
InChIKeyFFGOBTCHQXLMNJ-UHFFFAOYSA-M
XLogP3.52
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111781) is 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CC2CCC1O2.
What is the InChIKey of 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is FFGOBTCHQXLMNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25F3O7S/c1-3-19(2,15-11-13-5-7-16(15)29-13)30-17-10-12(4-6-14(17)20(21,22)23)18(24)28-8-9-31(25,26)27/h4,6,10,13,15-16H,3,5,7-9,11H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 465.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).