7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid

C8H9NO3S — CID 165402240

IUPAC7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid
SMILESNc1cc(S(=O)O)cc2c1OCC2
InChIInChI=1S/C8H9NO3S/c9-7-4-6(13(10)11)3-5-1-2-12-8(5)7/h3-4H,1-2,9H2,(H,10,11)
InChIKeyHQROBHBUBVXTOI-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.78
Rot. Bonds1

About 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid

7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid (PubChem CID 165402240) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid.

Molecular Properties

Compound Name7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid
PubChem CID165402240
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid
SMILESNc1cc(S(=O)O)cc2c1OCC2
InChIInChI=1S/C8H9NO3S/c9-7-4-6(13(10)11)3-5-1-2-12-8(5)7/h3-4H,1-2,9H2,(H,10,11)
InChIKeyHQROBHBUBVXTOI-UHFFFAOYSA-N
XLogP0.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid?
The IUPAC name of 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid (CID 165402240) is 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid.
What is the SMILES notation for 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid?
The canonical SMILES for 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid is Nc1cc(S(=O)O)cc2c1OCC2.
What is the InChIKey of 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid?
The InChIKey is HQROBHBUBVXTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c9-7-4-6(13(10)11)3-5-1-2-12-8(5)7/h3-4H,1-2,9H2,(H,10,11).
What are the key properties of 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid?
7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid has a molecular weight of 199.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,3-dihydro-1-benzofuran-5-sulfinic acid is sourced from PubChem (CID 165402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).