1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate

C20H23F2O5S- — CID 58021612

IUPAC1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26/h2-5,14-15H,6-12H2,1H3,(H,24,25,26)/p-1
InChIKeyANVJGAGAPMTJIL-UHFFFAOYSA-M
MW413.46 g/mol
LogP3.51
Rot. Bonds5

About 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 58021612) has the molecular formula C20H23F2O5S- and a molecular weight of 413.46 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate
PubChem CID58021612
Molecular FormulaC20H23F2O5S-
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26/h2-5,14-15H,6-12H2,1H3,(H,24,25,26)/p-1
InChIKeyANVJGAGAPMTJIL-UHFFFAOYSA-M
XLogP3.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
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-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 58021612) is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate is Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is ANVJGAGAPMTJIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F2O5S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26/h2-5,14-15H,6-12H2,1H3,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 413.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 58021612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).