1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate

C16H17F2O7S- — CID 164777402

IUPAC1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCc2c(OCC3CO3)cccc21
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)13-5-1-4-12-11(13)3-2-6-14(12)24-8-10-7-23-10/h2-3,6,10,13H,1,4-5,7-9H2,(H,20,21,22)/p-1
InChIKeyJZIBBRJWQNVHRD-UHFFFAOYSA-M
MW391.37 g/mol
LogP1.57
Rot. Bonds7

About 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate (PubChem CID 164777402) has the molecular formula C16H17F2O7S- and a molecular weight of 391.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
PubChem CID164777402
Molecular FormulaC16H17F2O7S-
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCc2c(OCC3CO3)cccc21
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)13-5-1-4-12-11(13)3-2-6-14(12)24-8-10-7-23-10/h2-3,6,10,13H,1,4-5,7-9H2,(H,20,21,22)/p-1
InChIKeyJZIBBRJWQNVHRD-UHFFFAOYSA-M
XLogP1.57
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 ≤ 51.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate (CID 164777402) is 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCc2c(OCC3CO3)cccc21.
What is the InChIKey of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate?
The InChIKey is JZIBBRJWQNVHRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F2O7S/c17-16(18,26(20,21)22)9-25-15(19)13-5-1-4-12-11(13)3-2-6-14(12)24-8-10-7-23-10/h2-3,6,10,13H,1,4-5,7-9H2,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate has a molecular weight of 391.37 g/mol, XLogP of 1.57, 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-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 164777402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).