1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate

C16H17F2O7S- — CID 164777595

IUPAC1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCc2cc(OCC3CO3)ccc2C1
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)12-2-1-11-6-13(4-3-10(11)5-12)23-7-14-8-24-14/h3-4,6,12,14H,1-2,5,7-9H2,(H,20,21,22)/p-1
InChIKeyZEJKUHDDLLNCKF-UHFFFAOYSA-M
MW391.37 g/mol
LogP1.25
Rot. Bonds7

About 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 164777595) has the molecular formula C16H17F2O7S- and a molecular weight of 391.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
PubChem CID164777595
Molecular FormulaC16H17F2O7S-
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCc2cc(OCC3CO3)ccc2C1
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)12-2-1-11-6-13(4-3-10(11)5-12)23-7-14-8-24-14/h3-4,6,12,14H,1-2,5,7-9H2,(H,20,21,22)/p-1
InChIKeyZEJKUHDDLLNCKF-UHFFFAOYSA-M
XLogP1.25
TPSA105.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate (CID 164777595) is 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCc2cc(OCC3CO3)ccc2C1.
What is the InChIKey of 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate?
The InChIKey is ZEJKUHDDLLNCKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)12-2-1-11-6-13(4-3-10(11)5-12)23-7-14-8-24-14/h3-4,6,12,14H,1-2,5,7-9H2,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 391.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 164777595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).