3-oxo-1,2-dihydroindene-2-sulfinate

C9H7O3S- — CID 175105803

IUPAC3-oxo-1,2-dihydroindene-2-sulfinate
SMILESO=C1c2ccccc2CC1S(=O)[O-]
InChIInChI=1S/C9H8O3S/c10-9-7-4-2-1-3-6(7)5-8(9)13(11)12/h1-4,8H,5H2,(H,11,12)/p-1
InChIKeyYATKCERYAUUREN-UHFFFAOYSA-M
MW195.22 g/mol
LogP0.67
Rot. Bonds1

About 3-oxo-1,2-dihydroindene-2-sulfinate

3-oxo-1,2-dihydroindene-2-sulfinate (PubChem CID 175105803) has the molecular formula C9H7O3S- and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroindene-2-sulfinate.

Molecular Properties

Compound Name3-oxo-1,2-dihydroindene-2-sulfinate
PubChem CID175105803
Molecular FormulaC9H7O3S-
Molecular Weight195.22 g/mol
Exact Mass195.01
IUPAC Name3-oxo-1,2-dihydroindene-2-sulfinate
SMILESO=C1c2ccccc2CC1S(=O)[O-]
InChIInChI=1S/C9H8O3S/c10-9-7-4-2-1-3-6(7)5-8(9)13(11)12/h1-4,8H,5H2,(H,11,12)/p-1
InChIKeyYATKCERYAUUREN-UHFFFAOYSA-M
XLogP0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxo-1,2-dihydroindene-2-sulfinate with MolForge

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

Launch Full Analysis

Related Compounds

3-oxo-2-(sulfinatoamino)-1,2-dihydroindene
CID 18764768
2-pentylsulfinyl-2,3-dihydroinden-1-one
CID 66655048
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
2-(difluoromethyl)-2,3-dihydroinden-1-one
CID 122371695
sodium 2,3-dihydro-1H-indene-1-sulfinate
CID 139624777
2-(2-fluoroethyl)-2,3-dihydroinden-1-one
CID 80695760
(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one
CID 7057091
1,2,3,4-tetrahydronaphthalene-1-sulfinate
CID 68909659
2-(3H-inden-1-yl)-2,3-dihydroinden-1-one
CID 44721009
4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
CID 123667942

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-dihydroindene-2-sulfinate?
The IUPAC name of 3-oxo-1,2-dihydroindene-2-sulfinate (CID 175105803) is 3-oxo-1,2-dihydroindene-2-sulfinate.
What is the SMILES notation for 3-oxo-1,2-dihydroindene-2-sulfinate?
The canonical SMILES for 3-oxo-1,2-dihydroindene-2-sulfinate is O=C1c2ccccc2CC1S(=O)[O-].
What is the InChIKey of 3-oxo-1,2-dihydroindene-2-sulfinate?
The InChIKey is YATKCERYAUUREN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3S/c10-9-7-4-2-1-3-6(7)5-8(9)13(11)12/h1-4,8H,5H2,(H,11,12)/p-1.
What are the key properties of 3-oxo-1,2-dihydroindene-2-sulfinate?
3-oxo-1,2-dihydroindene-2-sulfinate has a molecular weight of 195.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-dihydroindene-2-sulfinate is sourced from PubChem (CID 175105803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).