1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde

C10H13NO4S — CID 88846543

IUPAC1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde
SMILESC=CC(N)S(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C3H7NO3S/c8-6-7-4-2-1-3-5-7;1-2-3(4)8(5,6)7/h1-6H;2-3H,1,4H2,(H,5,6,7)
InChIKeyISUBGUOQWYBFRW-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.84
Rot. Bonds3

About 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde

1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde (PubChem CID 88846543) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde.

Molecular Properties

Compound Name1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde
PubChem CID88846543
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde
SMILESC=CC(N)S(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C3H7NO3S/c8-6-7-4-2-1-3-5-7;1-2-3(4)8(5,6)7/h1-6H;2-3H,1,4H2,(H,5,6,7)
InChIKeyISUBGUOQWYBFRW-UHFFFAOYSA-N
XLogP0.84
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-aminoprop-2-ene-1-sulfonic acid;benzaldehyde?
The IUPAC name of 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde (CID 88846543) is 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde.
What is the SMILES notation for 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde?
The canonical SMILES for 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde is C=CC(N)S(=O)(=O)O.O=Cc1ccccc1.
What is the InChIKey of 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde?
The InChIKey is ISUBGUOQWYBFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C3H7NO3S/c8-6-7-4-2-1-3-5-7;1-2-3(4)8(5,6)7/h1-6H;2-3H,1,4H2,(H,5,6,7).
What are the key properties of 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde?
1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde has a molecular weight of 243.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoprop-2-ene-1-sulfonic acid;benzaldehyde is sourced from PubChem (CID 88846543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).