1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid

C12H14F2O4S — CID 123742418

IUPAC1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid
SMILESO=C(OCC12CC3CC4CC(C1)C432)C(F)(F)S(=O)O
InChIInChI=1S/C12H14F2O4S/c13-12(14,19(16)17)9(15)18-5-10-3-7-1-6-2-8(4-10)11(6,7)10/h6-8H,1-5H2,(H,16,17)
InChIKeyJCVRFFWAXONPOE-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.78
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid

1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid (PubChem CID 123742418) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid
PubChem CID123742418
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid
SMILESO=C(OCC12CC3CC4CC(C1)C432)C(F)(F)S(=O)O
InChIInChI=1S/C12H14F2O4S/c13-12(14,19(16)17)9(15)18-5-10-3-7-1-6-2-8(4-10)11(6,7)10/h6-8H,1-5H2,(H,16,17)
InChIKeyJCVRFFWAXONPOE-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid 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 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid (CID 123742418) is 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid is O=C(OCC12CC3CC4CC(C1)C432)C(F)(F)S(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid?
The InChIKey is JCVRFFWAXONPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c13-12(14,19(16)17)9(15)18-5-10-3-7-1-6-2-8(4-10)11(6,7)10/h6-8H,1-5H2,(H,16,17).
What are the key properties of 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid?
1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid has a molecular weight of 292.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethoxy)ethanesulfinic acid is sourced from PubChem (CID 123742418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).