5-chloro-4-methylthiophene-2-sulfonic acid

C5H5ClO3S2 — CID 89170993

IUPAC5-chloro-4-methylthiophene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)sc1Cl
InChIInChI=1S/C5H5ClO3S2/c1-3-2-4(10-5(3)6)11(7,8)9/h2H,1H3,(H,7,8,9)
InChIKeyZCISQNXRVHBMPW-UHFFFAOYSA-N
MW212.68 g/mol
LogP1.96
Rot. Bonds1

About 5-chloro-4-methylthiophene-2-sulfonic acid

5-chloro-4-methylthiophene-2-sulfonic acid (PubChem CID 89170993) has the molecular formula C5H5ClO3S2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 5-chloro-4-methylthiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-chloro-4-methylthiophene-2-sulfonic acid
PubChem CID89170993
Molecular FormulaC5H5ClO3S2
Molecular Weight212.68 g/mol
Exact Mass211.94
IUPAC Name5-chloro-4-methylthiophene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)sc1Cl
InChIInChI=1S/C5H5ClO3S2/c1-3-2-4(10-5(3)6)11(7,8)9/h2H,1H3,(H,7,8,9)
InChIKeyZCISQNXRVHBMPW-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.96
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-4-methylthiophene-2-sulfonic acid?
The IUPAC name of 5-chloro-4-methylthiophene-2-sulfonic acid (CID 89170993) is 5-chloro-4-methylthiophene-2-sulfonic acid.
What is the SMILES notation for 5-chloro-4-methylthiophene-2-sulfonic acid?
The canonical SMILES for 5-chloro-4-methylthiophene-2-sulfonic acid is Cc1cc(S(=O)(=O)O)sc1Cl.
What is the InChIKey of 5-chloro-4-methylthiophene-2-sulfonic acid?
The InChIKey is ZCISQNXRVHBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO3S2/c1-3-2-4(10-5(3)6)11(7,8)9/h2H,1H3,(H,7,8,9).
What are the key properties of 5-chloro-4-methylthiophene-2-sulfonic acid?
5-chloro-4-methylthiophene-2-sulfonic acid has a molecular weight of 212.68 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methylthiophene-2-sulfonic acid is sourced from PubChem (CID 89170993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).