2-methylprop-2-ene-1-sulfonic acid;hydrochloride

C4H9ClO3S — CID 88827647

IUPAC2-methylprop-2-ene-1-sulfonic acid;hydrochloride
SMILESC=C(C)CS(=O)(=O)O.Cl
InChIInChI=1S/C4H8O3S.ClH/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);1H
InChIKeyVSPPGNMZPQJPFA-UHFFFAOYSA-N
MW172.63 g/mol
LogP0.87
Rot. Bonds2

About 2-methylprop-2-ene-1-sulfonic acid;hydrochloride

2-methylprop-2-ene-1-sulfonic acid;hydrochloride (PubChem CID 88827647) has the molecular formula C4H9ClO3S and a molecular weight of 172.63 g/mol. Its IUPAC name is 2-methylprop-2-ene-1-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-methylprop-2-ene-1-sulfonic acid;hydrochloride
PubChem CID88827647
Molecular FormulaC4H9ClO3S
Molecular Weight172.63 g/mol
Exact Mass172.00
IUPAC Name2-methylprop-2-ene-1-sulfonic acid;hydrochloride
SMILESC=C(C)CS(=O)(=O)O.Cl
InChIInChI=1S/C4H8O3S.ClH/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);1H
InChIKeyVSPPGNMZPQJPFA-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-ene-1-sulfonic acid;hydrochloride?
The IUPAC name of 2-methylprop-2-ene-1-sulfonic acid;hydrochloride (CID 88827647) is 2-methylprop-2-ene-1-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-methylprop-2-ene-1-sulfonic acid;hydrochloride?
The canonical SMILES for 2-methylprop-2-ene-1-sulfonic acid;hydrochloride is C=C(C)CS(=O)(=O)O.Cl.
What is the InChIKey of 2-methylprop-2-ene-1-sulfonic acid;hydrochloride?
The InChIKey is VSPPGNMZPQJPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.ClH/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);1H.
What are the key properties of 2-methylprop-2-ene-1-sulfonic acid;hydrochloride?
2-methylprop-2-ene-1-sulfonic acid;hydrochloride has a molecular weight of 172.63 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-ene-1-sulfonic acid;hydrochloride is sourced from PubChem (CID 88827647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).