1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

C13H17F2O6S- — CID 102054937

IUPAC1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESO=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O6S/c14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17H,1-7H2,(H,18,19,20)/p-1/t8-,9+,11?,12?
InChIKeyQGVOWZMNQQHYKQ-LRSDLPTKSA-M
MW339.34 g/mol
LogP1.00
Rot. Bonds4

About 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 102054937) has the molecular formula C13H17F2O6S- and a molecular weight of 339.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
PubChem CID102054937
Molecular FormulaC13H17F2O6S-
Molecular Weight339.34 g/mol
Exact Mass339.07
IUPAC Name1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESO=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O6S/c14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17H,1-7H2,(H,18,19,20)/p-1/t8-,9+,11?,12?
InChIKeyQGVOWZMNQQHYKQ-LRSDLPTKSA-M
XLogP1.00
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 102054937) is 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is O=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is QGVOWZMNQQHYKQ-LRSDLPTKSA-M. The full InChI is InChI=1S/C13H18F2O6S/c14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17H,1-7H2,(H,18,19,20)/p-1/t8-,9+,11?,12?.
What are the key properties of 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 339.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 102054937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).