1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate

C14H17F2O6S- — CID 58021644

IUPAC1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate
SMILESO=C1C2CC3CC1CC(CCOC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C14H18F2O6S/c15-14(16,23(19,20)21)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13/h8-10H,1-7H2,(H,19,20,21)/p-1
InChIKeyPPDBVYCARSRMRF-UHFFFAOYSA-M
MW351.35 g/mol
LogP1.45
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate (PubChem CID 58021644) has the molecular formula C14H17F2O6S- and a molecular weight of 351.35 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate
PubChem CID58021644
Molecular FormulaC14H17F2O6S-
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate
SMILESO=C1C2CC3CC1CC(CCOC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C14H18F2O6S/c15-14(16,23(19,20)21)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13/h8-10H,1-7H2,(H,19,20,21)/p-1
InChIKeyPPDBVYCARSRMRF-UHFFFAOYSA-M
XLogP1.45
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate (CID 58021644) is 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate is O=C1C2CC3CC1CC(CCOC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate?
The InChIKey is PPDBVYCARSRMRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F2O6S/c15-14(16,23(19,20)21)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13/h8-10H,1-7H2,(H,19,20,21)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate has a molecular weight of 351.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate is sourced from PubChem (CID 58021644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).