2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride

C9H9ClO4S — CID 174522856

IUPAC2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride
SMILESCc1cc2cc(S(=O)(=O)O)ccc2o1.Cl
InChIInChI=1S/C9H8O4S.ClH/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6;/h2-5H,1H3,(H,10,11,12);1H
InChIKeyCNAUCMMOSKLCBV-UHFFFAOYSA-N
MW248.69 g/mol
LogP2.41
Rot. Bonds1

About 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride

2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride (PubChem CID 174522856) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride
PubChem CID174522856
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride
SMILESCc1cc2cc(S(=O)(=O)O)ccc2o1.Cl
InChIInChI=1S/C9H8O4S.ClH/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6;/h2-5H,1H3,(H,10,11,12);1H
InChIKeyCNAUCMMOSKLCBV-UHFFFAOYSA-N
XLogP2.41
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride?
The IUPAC name of 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride (CID 174522856) is 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride?
The canonical SMILES for 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride is Cc1cc2cc(S(=O)(=O)O)ccc2o1.Cl.
What is the InChIKey of 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride?
The InChIKey is CNAUCMMOSKLCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S.ClH/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6;/h2-5H,1H3,(H,10,11,12);1H.
What are the key properties of 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride?
2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride has a molecular weight of 248.69 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride is sourced from PubChem (CID 174522856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).