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

C9H8O3S — CID 175208861

IUPAC3-oxo-1,2-dihydroindene-1-sulfinic acid
SMILESO=C1CC(S(=O)O)c2ccccc21
InChIInChI=1S/C9H8O3S/c10-8-5-9(13(11)12)7-4-2-1-3-6(7)8/h1-4,9H,5H2,(H,11,12)
InChIKeyVSKGHDVTIJCCRS-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.54
Rot. Bonds1

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

3-oxo-1,2-dihydroindene-1-sulfinic acid (PubChem CID 175208861) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroindene-1-sulfinic acid.

Molecular Properties

Compound Name3-oxo-1,2-dihydroindene-1-sulfinic acid
PubChem CID175208861
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-oxo-1,2-dihydroindene-1-sulfinic acid
SMILESO=C1CC(S(=O)O)c2ccccc21
InChIInChI=1S/C9H8O3S/c10-8-5-9(13(11)12)7-4-2-1-3-6(7)8/h1-4,9H,5H2,(H,11,12)
InChIKeyVSKGHDVTIJCCRS-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(bromomethyl)-2,3-dihydroinden-1-one
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(3R)-3-naphthalen-1-yl-2,3-dihydroinden-1-one
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(3R)-3-tert-butyl-2,3-dihydroinden-1-one
CID 158775656
N-[(1S)-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 93234150
9H-fluoren-9-ylmethanesulfinic acid
CID 118869846
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553
(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 45102125
3-(2-methylpropyl)-2,3-dihydroinden-1-one
CID 63820625
(3'aR,9'bS)-spiro[1,3-dioxolane-2,3'-2,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene]-5'-one
CID 14909433

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-dihydroindene-1-sulfinic acid?
The IUPAC name of 3-oxo-1,2-dihydroindene-1-sulfinic acid (CID 175208861) is 3-oxo-1,2-dihydroindene-1-sulfinic acid.
What is the SMILES notation for 3-oxo-1,2-dihydroindene-1-sulfinic acid?
The canonical SMILES for 3-oxo-1,2-dihydroindene-1-sulfinic acid is O=C1CC(S(=O)O)c2ccccc21.
What is the InChIKey of 3-oxo-1,2-dihydroindene-1-sulfinic acid?
The InChIKey is VSKGHDVTIJCCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-8-5-9(13(11)12)7-4-2-1-3-6(7)8/h1-4,9H,5H2,(H,11,12).
What are the key properties of 3-oxo-1,2-dihydroindene-1-sulfinic acid?
3-oxo-1,2-dihydroindene-1-sulfinic acid has a molecular weight of 196.23 g/mol, XLogP of 1.54, 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-1-sulfinic acid is sourced from PubChem (CID 175208861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).