1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid

C9H8F2O4S — CID 59524676

IUPAC1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid
SMILESO=C1C2C3C4CC1(CC(F)(F)S(=O)(=O)O)C423
InChIInChI=1S/C9H8F2O4S/c10-8(11,16(13,14)15)2-7-1-3-4-5(6(7)12)9(3,4)7/h3-5H,1-2H2,(H,13,14,15)
InChIKeyOVTDJAYUSWBZJF-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.69
Rot. Bonds3

About 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid

1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid (PubChem CID 59524676) has the molecular formula C9H8F2O4S and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid
PubChem CID59524676
Molecular FormulaC9H8F2O4S
Molecular Weight250.22 g/mol
Exact Mass250.01
IUPAC Name1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid
SMILESO=C1C2C3C4CC1(CC(F)(F)S(=O)(=O)O)C423
InChIInChI=1S/C9H8F2O4S/c10-8(11,16(13,14)15)2-7-1-3-4-5(6(7)12)9(3,4)7/h3-5H,1-2H2,(H,13,14,15)
InChIKeyOVTDJAYUSWBZJF-UHFFFAOYSA-N
XLogP0.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid (CID 59524676) is 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid is O=C1C2C3C4CC1(CC(F)(F)S(=O)(=O)O)C423.
What is the InChIKey of 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid?
The InChIKey is OVTDJAYUSWBZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4S/c10-8(11,16(13,14)15)2-7-1-3-4-5(6(7)12)9(3,4)7/h3-5H,1-2H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid?
1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid has a molecular weight of 250.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid is sourced from PubChem (CID 59524676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).