2H-thiopyran-4-sulfonic acid;hydrochloride

C5H7ClO3S2 — CID 174898205

IUPAC2H-thiopyran-4-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)C1=CCSC=C1
InChIInChI=1S/C5H6O3S2.ClH/c6-10(7,8)5-1-3-9-4-2-5;/h1-3H,4H2,(H,6,7,8);1H
InChIKeyLUBSLOXYVJUYDO-UHFFFAOYSA-N
MW214.69 g/mol
LogP1.44
Rot. Bonds1

About 2H-thiopyran-4-sulfonic acid;hydrochloride

2H-thiopyran-4-sulfonic acid;hydrochloride (PubChem CID 174898205) has the molecular formula C5H7ClO3S2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 2H-thiopyran-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2H-thiopyran-4-sulfonic acid;hydrochloride
PubChem CID174898205
Molecular FormulaC5H7ClO3S2
Molecular Weight214.69 g/mol
Exact Mass213.95
IUPAC Name2H-thiopyran-4-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)C1=CCSC=C1
InChIInChI=1S/C5H6O3S2.ClH/c6-10(7,8)5-1-3-9-4-2-5;/h1-3H,4H2,(H,6,7,8);1H
InChIKeyLUBSLOXYVJUYDO-UHFFFAOYSA-N
XLogP1.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 51.44
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 2H-thiopyran-4-sulfonic acid;hydrochloride?
The IUPAC name of 2H-thiopyran-4-sulfonic acid;hydrochloride (CID 174898205) is 2H-thiopyran-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 2H-thiopyran-4-sulfonic acid;hydrochloride?
The canonical SMILES for 2H-thiopyran-4-sulfonic acid;hydrochloride is Cl.O=S(=O)(O)C1=CCSC=C1.
What is the InChIKey of 2H-thiopyran-4-sulfonic acid;hydrochloride?
The InChIKey is LUBSLOXYVJUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2.ClH/c6-10(7,8)5-1-3-9-4-2-5;/h1-3H,4H2,(H,6,7,8);1H.
What are the key properties of 2H-thiopyran-4-sulfonic acid;hydrochloride?
2H-thiopyran-4-sulfonic acid;hydrochloride has a molecular weight of 214.69 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiopyran-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 174898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).