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

C13H18F2O6S — CID 51050703

IUPAC1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
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)/t8-,9+,11?,12?
InChIKeyQGVOWZMNQQHYKQ-LRSDLPTKSA-N
MW340.34 g/mol
LogP1.34
Rot. Bonds4

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

1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 51050703) has the molecular formula C13H18F2O6S and a molecular weight of 340.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID51050703
Molecular FormulaC13H18F2O6S
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
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)/t8-,9+,11?,12?
InChIKeyQGVOWZMNQQHYKQ-LRSDLPTKSA-N
XLogP1.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 51050703) is 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid 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-oxoethanesulfonic acid?
The InChIKey is QGVOWZMNQQHYKQ-LRSDLPTKSA-N. 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)/t8-,9+,11?,12?.
What are the key properties of 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 340.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 51050703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).