3-sulfothiophene-2-carboxylic acid;hydrochloride

C5H5ClO5S2 — CID 174927942

IUPAC3-sulfothiophene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1sccc1S(=O)(=O)O
InChIInChI=1S/C5H4O5S2.ClH/c6-5(7)4-3(1-2-11-4)12(8,9)10;/h1-2H,(H,6,7)(H,8,9,10);1H
InChIKeyHXBGQANRMYBGOX-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.11
Rot. Bonds2

About 3-sulfothiophene-2-carboxylic acid;hydrochloride

3-sulfothiophene-2-carboxylic acid;hydrochloride (PubChem CID 174927942) has the molecular formula C5H5ClO5S2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-sulfothiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-sulfothiophene-2-carboxylic acid;hydrochloride
PubChem CID174927942
Molecular FormulaC5H5ClO5S2
Molecular Weight244.68 g/mol
Exact Mass243.93
IUPAC Name3-sulfothiophene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1sccc1S(=O)(=O)O
InChIInChI=1S/C5H4O5S2.ClH/c6-5(7)4-3(1-2-11-4)12(8,9)10;/h1-2H,(H,6,7)(H,8,9,10);1H
InChIKeyHXBGQANRMYBGOX-UHFFFAOYSA-N
XLogP1.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxysulfamoyl)thiophene-2-carboxylic acid
CID 115279685
3-(benzenesulfonyl)thiophene-2-carboxylic acid
CID 658001
3-(dimethylaminosulfamoyl)thiophene-2-carboxylic acid
CID 83004979
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
3-[(2-methylpropan-2-yl)oxysulfamoyl]thiophene-2-carboxylic acid
CID 82720672
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-(pyrrol-1-ylsulfamoyl)thiophene-2-carboxylic acid
CID 79090175
3-(dibutylsulfamoyl)thiophene-2-carboxylic acid
CID 43145434
3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
CID 60745563
3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 79490962
3-[cyclohexyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090724

Frequently Asked Questions

What is the IUPAC name of 3-sulfothiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-sulfothiophene-2-carboxylic acid;hydrochloride (CID 174927942) is 3-sulfothiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-sulfothiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-sulfothiophene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1sccc1S(=O)(=O)O.
What is the InChIKey of 3-sulfothiophene-2-carboxylic acid;hydrochloride?
The InChIKey is HXBGQANRMYBGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O5S2.ClH/c6-5(7)4-3(1-2-11-4)12(8,9)10;/h1-2H,(H,6,7)(H,8,9,10);1H.
What are the key properties of 3-sulfothiophene-2-carboxylic acid;hydrochloride?
3-sulfothiophene-2-carboxylic acid;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfothiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174927942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).