2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid

C13H19F2NO5S — CID 59602575

IUPAC2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F2NO5S/c14-13(15,22(18,19)20)7-21-11(17)16-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19,20)
InChIKeyZWGYCXKVKUAMBL-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.16
Rot. Bonds4

About 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid

2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 59602575) has the molecular formula C13H19F2NO5S and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID59602575
Molecular FormulaC13H19F2NO5S
Molecular Weight339.36 g/mol
Exact Mass339.10
IUPAC Name2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F2NO5S/c14-13(15,22(18,19)20)7-21-11(17)16-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19,20)
InChIKeyZWGYCXKVKUAMBL-UHFFFAOYSA-N
XLogP2.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid (CID 59602575) is 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is ZWGYCXKVKUAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO5S/c14-13(15,22(18,19)20)7-21-11(17)16-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,16,17)(H,18,19,20).
What are the key properties of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid?
2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 339.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 59602575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).