3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate

C13H17F2O4S- — CID 58100439

IUPAC3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate
SMILESO=C(CC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O4S/c14-13(15,20(17,18)19)7-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1
InChIKeyBNYYETAGEDKMGD-UHFFFAOYSA-M
MW307.34 g/mol
LogP2.30
Rot. Bonds4

About 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate

3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate (PubChem CID 58100439) has the molecular formula C13H17F2O4S- and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate
PubChem CID58100439
Molecular FormulaC13H17F2O4S-
Molecular Weight307.34 g/mol
Exact Mass307.08
IUPAC Name3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate
SMILESO=C(CC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O4S/c14-13(15,20(17,18)19)7-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1
InChIKeyBNYYETAGEDKMGD-UHFFFAOYSA-M
XLogP2.30
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate?
The IUPAC name of 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate (CID 58100439) is 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate is O=C(CC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate?
The InChIKey is BNYYETAGEDKMGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O4S/c14-13(15,20(17,18)19)7-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,17,18,19)/p-1.
What are the key properties of 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate?
3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate has a molecular weight of 307.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1-difluoro-3-oxopropane-1-sulfonate is sourced from PubChem (CID 58100439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).