9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate

C20H32F2NO5S- — CID 59602589

IUPAC9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H33F2NO5S/c21-20(22,29(25,26)27)7-5-3-1-2-4-6-8-28-18(24)23-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2,(H,23,24)(H,25,26,27)/p-1
InChIKeyACJKZZKCZXYIEH-UHFFFAOYSA-M
MW436.54 g/mol
LogP4.55
Rot. Bonds11

About 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate

9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate (PubChem CID 59602589) has the molecular formula C20H32F2NO5S- and a molecular weight of 436.54 g/mol. Its IUPAC name is 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate.

Molecular Properties

Compound Name9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate
PubChem CID59602589
Molecular FormulaC20H32F2NO5S-
Molecular Weight436.54 g/mol
Exact Mass436.20
IUPAC Name9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H33F2NO5S/c21-20(22,29(25,26)27)7-5-3-1-2-4-6-8-28-18(24)23-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2,(H,23,24)(H,25,26,27)/p-1
InChIKeyACJKZZKCZXYIEH-UHFFFAOYSA-M
XLogP4.55
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate 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 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate?
The IUPAC name of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate (CID 59602589) is 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate.
What is the SMILES notation for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate?
The canonical SMILES for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate?
The InChIKey is ACJKZZKCZXYIEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33F2NO5S/c21-20(22,29(25,26)27)7-5-3-1-2-4-6-8-28-18(24)23-19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2,(H,23,24)(H,25,26,27)/p-1.
What are the key properties of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate?
9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate has a molecular weight of 436.54 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonate is sourced from PubChem (CID 59602589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).