2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate

C13H18F2NO5S- — CID 59602574

IUPAC2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyZWGYCXKVKUAMBL-UHFFFAOYSA-M
MW338.35 g/mol
LogP1.82
Rot. Bonds4

About 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate

2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate (PubChem CID 59602574) has the molecular formula C13H18F2NO5S- and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate
PubChem CID59602574
Molecular FormulaC13H18F2NO5S-
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate
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)/p-1
InChIKeyZWGYCXKVKUAMBL-UHFFFAOYSA-M
XLogP1.82
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate (CID 59602574) is 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate 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-difluoroethanesulfonate?
The InChIKey is ZWGYCXKVKUAMBL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate?
2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate has a molecular weight of 338.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyloxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 59602574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).