5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride

C5H6Cl2O3S2 — CID 174739402

IUPAC5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride
SMILESCc1sc(Cl)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C5H5ClO3S2.ClH/c1-3-4(11(7,8)9)2-5(6)10-3;/h2H,1H3,(H,7,8,9);1H
InChIKeyRUJNRZSCLHEOLW-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.38
Rot. Bonds1

About 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride

5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride (PubChem CID 174739402) has the molecular formula C5H6Cl2O3S2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride
PubChem CID174739402
Molecular FormulaC5H6Cl2O3S2
Molecular Weight249.14 g/mol
Exact Mass247.91
IUPAC Name5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride
SMILESCc1sc(Cl)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C5H5ClO3S2.ClH/c1-3-4(11(7,8)9)2-5(6)10-3;/h2H,1H3,(H,7,8,9);1H
InChIKeyRUJNRZSCLHEOLW-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.38
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 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride?
The IUPAC name of 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride (CID 174739402) is 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride.
What is the SMILES notation for 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride?
The canonical SMILES for 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride is Cc1sc(Cl)cc1S(=O)(=O)O.Cl.
What is the InChIKey of 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride?
The InChIKey is RUJNRZSCLHEOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO3S2.ClH/c1-3-4(11(7,8)9)2-5(6)10-3;/h2H,1H3,(H,7,8,9);1H.
What are the key properties of 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride?
5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride has a molecular weight of 249.14 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylthiophene-3-sulfonic acid;hydrochloride is sourced from PubChem (CID 174739402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).