1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid

C13H17F2NO6S — CID 59602588

IUPAC1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid
SMILESO=C(NC12CC3CC(C1)C(=O)C(C3)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H17F2NO6S/c14-13(15,23(19,20)21)6-22-11(18)16-12-3-7-1-8(4-12)10(17)9(2-7)5-12/h7-9H,1-6H2,(H,16,18)(H,19,20,21)
InChIKeyANIMFRCTMNELRU-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.34
Rot. Bonds4

About 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid

1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid (PubChem CID 59602588) has the molecular formula C13H17F2NO6S and a molecular weight of 353.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid
PubChem CID59602588
Molecular FormulaC13H17F2NO6S
Molecular Weight353.34 g/mol
Exact Mass353.07
IUPAC Name1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid
SMILESO=C(NC12CC3CC(C1)C(=O)C(C3)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H17F2NO6S/c14-13(15,23(19,20)21)6-22-11(18)16-12-3-7-1-8(4-12)10(17)9(2-7)5-12/h7-9H,1-6H2,(H,16,18)(H,19,20,21)
InChIKeyANIMFRCTMNELRU-UHFFFAOYSA-N
XLogP1.34
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
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 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid (CID 59602588) is 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid is O=C(NC12CC3CC(C1)C(=O)C(C3)C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid?
The InChIKey is ANIMFRCTMNELRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO6S/c14-13(15,23(19,20)21)6-22-11(18)16-12-3-7-1-8(4-12)10(17)9(2-7)5-12/h7-9H,1-6H2,(H,16,18)(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid has a molecular weight of 353.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(4-oxo-1-adamantyl)carbamoyloxy]ethanesulfonic acid is sourced from PubChem (CID 59602588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).