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

C15H22F2O7S — CID 87157316

IUPAC1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCOC12CC3CC(CO)(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C15H22F2O7S/c1-23-14-4-10-2-12(6-14,8-18)5-13(3-10,7-14)9-24-11(19)15(16,17)25(20,21)22/h10,18H,2-9H2,1H3,(H,20,21,22)
InChIKeyCHIQQCBITXPZLN-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.36
Rot. Bonds6

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

1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 87157316) has the molecular formula C15H22F2O7S and a molecular weight of 384.40 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID87157316
Molecular FormulaC15H22F2O7S
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCOC12CC3CC(CO)(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C15H22F2O7S/c1-23-14-4-10-2-12(6-14,8-18)5-13(3-10,7-14)9-24-11(19)15(16,17)25(20,21)22/h10,18H,2-9H2,1H3,(H,20,21,22)
InChIKeyCHIQQCBITXPZLN-UHFFFAOYSA-N
XLogP1.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
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-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 87157316) is 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is COC12CC3CC(CO)(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is CHIQQCBITXPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O7S/c1-23-14-4-10-2-12(6-14,8-18)5-13(3-10,7-14)9-24-11(19)15(16,17)25(20,21)22/h10,18H,2-9H2,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 384.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87157316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).