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

C17H18F3O8S- — CID 177111153

IUPAC2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C17H19F3O8S/c1-16(9-11-3-5-14(16)26-11)27-13-8-10(2-4-12(13)28-17(18,19)20)15(21)25-6-7-29(22,23)24/h2,4,8,11,14H,3,5-7,9H2,1H3,(H,22,23,24)/p-1
InChIKeyBNIRCMHTJSZQSM-UHFFFAOYSA-M
MW439.38 g/mol
LogP2.38
Rot. Bonds7

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

2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111153) has the molecular formula C17H18F3O8S- and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111153
Molecular FormulaC17H18F3O8S-
Molecular Weight439.38 g/mol
Exact Mass439.07
IUPAC Name2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C17H19F3O8S/c1-16(9-11-3-5-14(16)26-11)27-13-8-10(2-4-12(13)28-17(18,19)20)15(21)25-6-7-29(22,23)24/h2,4,8,11,14H,3,5-7,9H2,1H3,(H,22,23,24)/p-1
InChIKeyBNIRCMHTJSZQSM-UHFFFAOYSA-M
XLogP2.38
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.38
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-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111153) is 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CC2CCC1O2.
What is the InChIKey of 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is BNIRCMHTJSZQSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F3O8S/c1-16(9-11-3-5-14(16)26-11)27-13-8-10(2-4-12(13)28-17(18,19)20)15(21)25-6-7-29(22,23)24/h2,4,8,11,14H,3,5-7,9H2,1H3,(H,22,23,24)/p-1.
What are the key properties of 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 439.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).