1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid

C6H10O7S2 — CID 19382111

IUPAC1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid
SMILESC=CC(OC(C=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O7S2/c1-3-5(14(7,8)9)13-6(4-2)15(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyBAYBBHCCRRNEQM-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.20
Rot. Bonds6

About 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid

1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid (PubChem CID 19382111) has the molecular formula C6H10O7S2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid
PubChem CID19382111
Molecular FormulaC6H10O7S2
Molecular Weight258.27 g/mol
Exact Mass257.99
IUPAC Name1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid
SMILESC=CC(OC(C=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O7S2/c1-3-5(14(7,8)9)13-6(4-2)15(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyBAYBBHCCRRNEQM-UHFFFAOYSA-N
XLogP-0.20
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid (CID 19382111) is 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid is C=CC(OC(C=C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid?
The InChIKey is BAYBBHCCRRNEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S2/c1-3-5(14(7,8)9)13-6(4-2)15(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid?
1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid has a molecular weight of 258.27 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfoprop-2-enoxy)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 19382111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).