prop-1-ene-2-sulfonic acid

C6H12O6S2 — CID 157457696

IUPACprop-1-ene-2-sulfonic acid
SMILESC=C(C)S(=O)(=O)O.C=C(C)S(=O)(=O)O
InChIInChI=1S/2C3H6O3S/c2*1-3(2)7(4,5)6/h2*1H2,2H3,(H,4,5,6)
InChIKeyBTOBKJUENLMVAL-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.82
Rot. Bonds2

About prop-1-ene-2-sulfonic acid

prop-1-ene-2-sulfonic acid (PubChem CID 157457696) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is prop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Nameprop-1-ene-2-sulfonic acid
PubChem CID157457696
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Nameprop-1-ene-2-sulfonic acid
SMILESC=C(C)S(=O)(=O)O.C=C(C)S(=O)(=O)O
InChIInChI=1S/2C3H6O3S/c2*1-3(2)7(4,5)6/h2*1H2,2H3,(H,4,5,6)
InChIKeyBTOBKJUENLMVAL-UHFFFAOYSA-N
XLogP0.82
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of prop-1-ene-2-sulfonic acid?
The IUPAC name of prop-1-ene-2-sulfonic acid (CID 157457696) is prop-1-ene-2-sulfonic acid.
What is the SMILES notation for prop-1-ene-2-sulfonic acid?
The canonical SMILES for prop-1-ene-2-sulfonic acid is C=C(C)S(=O)(=O)O.C=C(C)S(=O)(=O)O.
What is the InChIKey of prop-1-ene-2-sulfonic acid?
The InChIKey is BTOBKJUENLMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3S/c2*1-3(2)7(4,5)6/h2*1H2,2H3,(H,4,5,6).
What are the key properties of prop-1-ene-2-sulfonic acid?
prop-1-ene-2-sulfonic acid has a molecular weight of 244.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-2-sulfonic acid is sourced from PubChem (CID 157457696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).