sodium 2,3-dihydro-1H-indene-1-sulfinate

C9H9NaO2S — CID 139624777

IUPACsodium 2,3-dihydro-1H-indene-1-sulfinate
SMILESO=S([O-])C1CCc2ccccc21.[Na+]
InChIInChI=1S/C9H10O2S.Na/c10-12(11)9-6-5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6H2,(H,10,11);/q;+1/p-1
InChIKeyCIAKXWHBASOKMZ-UHFFFAOYSA-M
MW204.23 g/mol
LogP-1.44
Rot. Bonds1

About sodium 2,3-dihydro-1H-indene-1-sulfinate

sodium 2,3-dihydro-1H-indene-1-sulfinate (PubChem CID 139624777) has the molecular formula C9H9NaO2S and a molecular weight of 204.23 g/mol. Its IUPAC name is sodium 2,3-dihydro-1H-indene-1-sulfinate.

Molecular Properties

Compound Namesodium 2,3-dihydro-1H-indene-1-sulfinate
PubChem CID139624777
Molecular FormulaC9H9NaO2S
Molecular Weight204.23 g/mol
Exact Mass204.02
IUPAC Namesodium 2,3-dihydro-1H-indene-1-sulfinate
SMILESO=S([O-])C1CCc2ccccc21.[Na+]
InChIInChI=1S/C9H10O2S.Na/c10-12(11)9-6-5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6H2,(H,10,11);/q;+1/p-1
InChIKeyCIAKXWHBASOKMZ-UHFFFAOYSA-M
XLogP-1.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 2,3-dihydro-1H-indene-1-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

1,2,3,4-tetrahydronaphthalene-1-sulfinate
CID 68909659
CID 11170996
CID 11170996
(1S)-2,3-dihydro-1H-inden-1-amine
CID 7000084
3-oxo-1,2-dihydroindene-2-sulfinate
CID 175105803
4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
CID 141000697
2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfinyl)acetamide
CID 11514209
aluminum;(1R,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diolate;chloride
CID 101086036
(1S,2S)-2-chloro-1-fluoro-1,2,3,4-tetrahydronaphthalene
CID 130981221
2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
CID 57317290

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dihydro-1H-indene-1-sulfinate?
The IUPAC name of sodium 2,3-dihydro-1H-indene-1-sulfinate (CID 139624777) is sodium 2,3-dihydro-1H-indene-1-sulfinate.
What is the SMILES notation for sodium 2,3-dihydro-1H-indene-1-sulfinate?
The canonical SMILES for sodium 2,3-dihydro-1H-indene-1-sulfinate is O=S([O-])C1CCc2ccccc21.[Na+].
What is the InChIKey of sodium 2,3-dihydro-1H-indene-1-sulfinate?
The InChIKey is CIAKXWHBASOKMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2S.Na/c10-12(11)9-6-5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2,3-dihydro-1H-indene-1-sulfinate?
sodium 2,3-dihydro-1H-indene-1-sulfinate has a molecular weight of 204.23 g/mol, XLogP of -1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihydro-1H-indene-1-sulfinate is sourced from PubChem (CID 139624777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).