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

C19H22F3O7S- — CID 177111958

IUPAC2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C19H23F3O7S/c1-18(2,14-10-12-4-6-15(14)28-12)29-16-9-11(3-5-13(16)19(20,21)22)17(23)27-7-8-30(24,25)26/h3,5,9,12,14-15H,4,6-8,10H2,1-2H3,(H,24,25,26)/p-1
InChIKeyWMXWJTYQVUCPBO-UHFFFAOYSA-M
MW451.44 g/mol
LogP3.13
Rot. Bonds7

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

2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111958) has the molecular formula C19H22F3O7S- and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111958
Molecular FormulaC19H22F3O7S-
Molecular Weight451.44 g/mol
Exact Mass451.10
IUPAC Name2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C19H23F3O7S/c1-18(2,14-10-12-4-6-15(14)28-12)29-16-9-11(3-5-13(16)19(20,21)22)17(23)27-7-8-30(24,25)26/h3,5,9,12,14-15H,4,6-8,10H2,1-2H3,(H,24,25,26)/p-1
InChIKeyWMXWJTYQVUCPBO-UHFFFAOYSA-M
XLogP3.13
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.13
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)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111958) is 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC(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)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is WMXWJTYQVUCPBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F3O7S/c1-18(2,14-10-12-4-6-15(14)28-12)29-16-9-11(3-5-13(16)19(20,21)22)17(23)27-7-8-30(24,25)26/h3,5,9,12,14-15H,4,6-8,10H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 451.44 g/mol, XLogP of 3.13, 7 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)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).