1-benzofuran-2-sulfinic acid

C8H6O3S — CID 19900751

IUPAC1-benzofuran-2-sulfinic acid
SMILESO=S(O)c1cc2ccccc2o1
InChIInChI=1S/C8H6O3S/c9-12(10)8-5-6-3-1-2-4-7(6)11-8/h1-5H,(H,9,10)
InChIKeyNEYNTOLNQXXOAT-UHFFFAOYSA-N
MW182.20 g/mol
LogP2.01
Rot. Bonds1

About 1-benzofuran-2-sulfinic acid

1-benzofuran-2-sulfinic acid (PubChem CID 19900751) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 1-benzofuran-2-sulfinic acid.

Molecular Properties

Compound Name1-benzofuran-2-sulfinic acid
PubChem CID19900751
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name1-benzofuran-2-sulfinic acid
SMILESO=S(O)c1cc2ccccc2o1
InChIInChI=1S/C8H6O3S/c9-12(10)8-5-6-3-1-2-4-7(6)11-8/h1-5H,(H,9,10)
InChIKeyNEYNTOLNQXXOAT-UHFFFAOYSA-N
XLogP2.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 52.01
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

1-(1-benzofuran-2-yl)ethanone
CID 15435
1-benzofuran-2-carboxamide;hydrate;dihydrochloride
CID 144595737
1-benzofuran-2-yl(thiophen-2-yl)methanol
CID 63090596
1-(1-benzofuran-2-yl)-2-ethylsulfinylethanone
CID 64639066
3-(trichloromethyl)chromen-2-one
CID 90255631
2-oxochromene-3-carboxylic acid
CID 161011590
3-(hydroxymethyl)chromen-2-one
CID 22921481
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
(E)-but-2-ene;ethane;2-methyl-1-benzofuran
CID 143997020
CID 156725408
CID 156725408

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-sulfinic acid?
The IUPAC name of 1-benzofuran-2-sulfinic acid (CID 19900751) is 1-benzofuran-2-sulfinic acid.
What is the SMILES notation for 1-benzofuran-2-sulfinic acid?
The canonical SMILES for 1-benzofuran-2-sulfinic acid is O=S(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-sulfinic acid?
The InChIKey is NEYNTOLNQXXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c9-12(10)8-5-6-3-1-2-4-7(6)11-8/h1-5H,(H,9,10).
What are the key properties of 1-benzofuran-2-sulfinic acid?
1-benzofuran-2-sulfinic acid has a molecular weight of 182.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-sulfinic acid is sourced from PubChem (CID 19900751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).