2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate

C10H9O3S- — CID 123699882

IUPAC2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate
SMILESCC1Cc2ccc(S(=O)[O-])cc2C1=O
InChIInChI=1S/C10H10O3S/c1-6-4-7-2-3-8(14(12)13)5-9(7)10(6)11/h2-3,5-6H,4H2,1H3,(H,12,13)/p-1
InChIKeyHAUNJXJGAUDXDZ-UHFFFAOYSA-M
MW209.25 g/mol
LogP1.30
Rot. Bonds1

About 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate

2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate (PubChem CID 123699882) has the molecular formula C10H9O3S- and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate.

Molecular Properties

Compound Name2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate
PubChem CID123699882
Molecular FormulaC10H9O3S-
Molecular Weight209.25 g/mol
Exact Mass209.03
IUPAC Name2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate
SMILESCC1Cc2ccc(S(=O)[O-])cc2C1=O
InChIInChI=1S/C10H10O3S/c1-6-4-7-2-3-8(14(12)13)5-9(7)10(6)11/h2-3,5-6H,4H2,1H3,(H,12,13)/p-1
InChIKeyHAUNJXJGAUDXDZ-UHFFFAOYSA-M
XLogP1.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate?
The IUPAC name of 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate (CID 123699882) is 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate.
What is the SMILES notation for 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate?
The canonical SMILES for 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate is CC1Cc2ccc(S(=O)[O-])cc2C1=O.
What is the InChIKey of 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate?
The InChIKey is HAUNJXJGAUDXDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O3S/c1-6-4-7-2-3-8(14(12)13)5-9(7)10(6)11/h2-3,5-6H,4H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate?
2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate has a molecular weight of 209.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1,2-dihydroindene-5-sulfinate is sourced from PubChem (CID 123699882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).