9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid

C20H33F2NO5S — CID 59602590

IUPAC9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid
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)
InChIKeyACJKZZKCZXYIEH-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.89
Rot. Bonds11

About 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid

9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid (PubChem CID 59602590) has the molecular formula C20H33F2NO5S and a molecular weight of 437.55 g/mol. Its IUPAC name is 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid.

Molecular Properties

Compound Name9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid
PubChem CID59602590
Molecular FormulaC20H33F2NO5S
Molecular Weight437.55 g/mol
Exact Mass437.20
IUPAC Name9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid
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)
InChIKeyACJKZZKCZXYIEH-UHFFFAOYSA-N
XLogP4.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid?
The IUPAC name of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid (CID 59602590) is 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid.
What is the SMILES notation for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid?
The canonical SMILES for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is ACJKZZKCZXYIEH-UHFFFAOYSA-N. 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).
What are the key properties of 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid?
9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid has a molecular weight of 437.55 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-adamantylcarbamoyloxy)-1,1-difluorononane-1-sulfonic acid is sourced from PubChem (CID 59602590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).