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

C14H20F2O6S — CID 58696662

IUPAC1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O6S/c15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h9-10,17H,1-8H2,(H,19,20,21)
InChIKeyASSBDDWQVWONAI-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.59
Rot. Bonds5

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

1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 58696662) has the molecular formula C14H20F2O6S and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID58696662
Molecular FormulaC14H20F2O6S
Molecular Weight354.37 g/mol
Exact Mass354.09
IUPAC Name1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O6S/c15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h9-10,17H,1-8H2,(H,19,20,21)
InChIKeyASSBDDWQVWONAI-UHFFFAOYSA-N
XLogP1.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.59
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-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 58696662) is 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is ASSBDDWQVWONAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O6S/c15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h9-10,17H,1-8H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 354.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 58696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).