2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C13H18F2O7S — CID 87157588

IUPAC2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O7S/c14-13(15,23(19,20)21)9(16)22-7-10-1-8-2-11(17,4-10)6-12(18,3-8)5-10/h8,17-18H,1-7H2,(H,19,20,21)
InChIKeyRGQBQUYEZUQIAP-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.46
Rot. Bonds4

About 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87157588) has the molecular formula C13H18F2O7S and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87157588
Molecular FormulaC13H18F2O7S
Molecular Weight356.34 g/mol
Exact Mass356.07
IUPAC Name2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H18F2O7S/c14-13(15,23(19,20)21)9(16)22-7-10-1-8-2-11(17,4-10)6-12(18,3-8)5-10/h8,17-18H,1-7H2,(H,19,20,21)
InChIKeyRGQBQUYEZUQIAP-UHFFFAOYSA-N
XLogP0.46
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
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 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87157588) is 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RGQBQUYEZUQIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O7S/c14-13(15,23(19,20)21)9(16)22-7-10-1-8-2-11(17,4-10)6-12(18,3-8)5-10/h8,17-18H,1-7H2,(H,19,20,21).
What are the key properties of 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87157588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).