3-oxo-1,2-dihydroindene-5-sulfinic acid

C9H8O3S — CID 22119038

IUPAC3-oxo-1,2-dihydroindene-5-sulfinic acid
SMILESO=C1CCc2ccc(S(=O)O)cc21
InChIInChI=1S/C9H8O3S/c10-9-4-2-6-1-3-7(13(11)12)5-8(6)9/h1,3,5H,2,4H2,(H,11,12)
InChIKeyZHHBPTRLWXEQER-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.40
Rot. Bonds1

About 3-oxo-1,2-dihydroindene-5-sulfinic acid

3-oxo-1,2-dihydroindene-5-sulfinic acid (PubChem CID 22119038) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroindene-5-sulfinic acid.

Molecular Properties

Compound Name3-oxo-1,2-dihydroindene-5-sulfinic acid
PubChem CID22119038
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-oxo-1,2-dihydroindene-5-sulfinic acid
SMILESO=C1CCc2ccc(S(=O)O)cc21
InChIInChI=1S/C9H8O3S/c10-9-4-2-6-1-3-7(13(11)12)5-8(6)9/h1,3,5H,2,4H2,(H,11,12)
InChIKeyZHHBPTRLWXEQER-UHFFFAOYSA-N
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-dihydroindene-5-sulfinic acid?
The IUPAC name of 3-oxo-1,2-dihydroindene-5-sulfinic acid (CID 22119038) is 3-oxo-1,2-dihydroindene-5-sulfinic acid.
What is the SMILES notation for 3-oxo-1,2-dihydroindene-5-sulfinic acid?
The canonical SMILES for 3-oxo-1,2-dihydroindene-5-sulfinic acid is O=C1CCc2ccc(S(=O)O)cc21.
What is the InChIKey of 3-oxo-1,2-dihydroindene-5-sulfinic acid?
The InChIKey is ZHHBPTRLWXEQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-9-4-2-6-1-3-7(13(11)12)5-8(6)9/h1,3,5H,2,4H2,(H,11,12).
What are the key properties of 3-oxo-1,2-dihydroindene-5-sulfinic acid?
3-oxo-1,2-dihydroindene-5-sulfinic acid has a molecular weight of 196.23 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-dihydroindene-5-sulfinic acid is sourced from PubChem (CID 22119038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).