11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate

C22H36F2NO5S- — CID 59602613

IUPAC11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H37F2NO5S/c23-22(24,31(27,28)29)9-7-5-3-1-2-4-6-8-10-30-20(26)25-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,1-16H2,(H,25,26)(H,27,28,29)/p-1
InChIKeyUCNWADYMWCOXPG-UHFFFAOYSA-M
MW464.60 g/mol
LogP5.33
Rot. Bonds13

About 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate

11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate (PubChem CID 59602613) has the molecular formula C22H36F2NO5S- and a molecular weight of 464.60 g/mol. Its IUPAC name is 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate.

Molecular Properties

Compound Name11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
PubChem CID59602613
Molecular FormulaC22H36F2NO5S-
Molecular Weight464.60 g/mol
Exact Mass464.23
IUPAC Name11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H37F2NO5S/c23-22(24,31(27,28)29)9-7-5-3-1-2-4-6-8-10-30-20(26)25-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,1-16H2,(H,25,26)(H,27,28,29)/p-1
InChIKeyUCNWADYMWCOXPG-UHFFFAOYSA-M
XLogP5.33
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate?
The IUPAC name of 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate (CID 59602613) is 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate.
What is the SMILES notation for 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate?
The canonical SMILES for 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate?
The InChIKey is UCNWADYMWCOXPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H37F2NO5S/c23-22(24,31(27,28)29)9-7-5-3-1-2-4-6-8-10-30-20(26)25-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,1-16H2,(H,25,26)(H,27,28,29)/p-1.
What are the key properties of 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate?
11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate has a molecular weight of 464.60 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate is sourced from PubChem (CID 59602613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).