3H-indene-1-sulfinic acid

C9H8O2S — CID 67326811

IUPAC3H-indene-1-sulfinic acid
SMILESO=S(O)C1=CCc2ccccc21
InChIInChI=1S/C9H8O2S/c10-12(11)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,10,11)
InChIKeyXACYWHHQFWIYKO-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.81
Rot. Bonds1

About 3H-indene-1-sulfinic acid

3H-indene-1-sulfinic acid (PubChem CID 67326811) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 3H-indene-1-sulfinic acid.

Molecular Properties

Compound Name3H-indene-1-sulfinic acid
PubChem CID67326811
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name3H-indene-1-sulfinic acid
SMILESO=S(O)C1=CCc2ccccc21
InChIInChI=1S/C9H8O2S/c10-12(11)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,10,11)
InChIKeyXACYWHHQFWIYKO-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9H-benzo[7]annulene-5,7-diol
CID 143638866
ethane;3-methyl-1H-indene
CID 90920725
bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite
CID 90002069
acetic acid;3H-inden-1-ylmethanol
CID 71363289
3-[7-(3H-inden-1-yl)-7-bicyclo[2.2.1]heptanyl]-1H-indene
CID 101422795
ethane;methane;3-methylsulfonyl-1H-indene
CID 160773183
ethane;1-(3H-inden-1-yl)ethanol;methane
CID 159608364
3H-inden-1-ol;tris(propan-2-ol);titanium
CID 10338320
(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one
CID 158477744
CID 18314663
CID 18314663
3-(chloromethyl)-1H-indene
CID 55301076
9H-fluorene;formic acid
CID 175878260

Frequently Asked Questions

What is the IUPAC name of 3H-indene-1-sulfinic acid?
The IUPAC name of 3H-indene-1-sulfinic acid (CID 67326811) is 3H-indene-1-sulfinic acid.
What is the SMILES notation for 3H-indene-1-sulfinic acid?
The canonical SMILES for 3H-indene-1-sulfinic acid is O=S(O)C1=CCc2ccccc21.
What is the InChIKey of 3H-indene-1-sulfinic acid?
The InChIKey is XACYWHHQFWIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c10-12(11)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,10,11).
What are the key properties of 3H-indene-1-sulfinic acid?
3H-indene-1-sulfinic acid has a molecular weight of 180.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-indene-1-sulfinic acid is sourced from PubChem (CID 67326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).