3-hydroxypropanamide;4-methylbenzenesulfonic acid

C10H15NO5S — CID 87716017

IUPAC3-hydroxypropanamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)CCO
InChIInChI=1S/C7H8O3S.C3H7NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(6)1-2-5/h2-5H,1H3,(H,8,9,10);5H,1-2H2,(H2,4,6)
InChIKeyKDYNJKXEYUITHE-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.10
Rot. Bonds3

About 3-hydroxypropanamide;4-methylbenzenesulfonic acid

3-hydroxypropanamide;4-methylbenzenesulfonic acid (PubChem CID 87716017) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-hydroxypropanamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxypropanamide;4-methylbenzenesulfonic acid
PubChem CID87716017
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-hydroxypropanamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)CCO
InChIInChI=1S/C7H8O3S.C3H7NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(6)1-2-5/h2-5H,1H3,(H,8,9,10);5H,1-2H2,(H2,4,6)
InChIKeyKDYNJKXEYUITHE-UHFFFAOYSA-N
XLogP0.10
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
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 3-hydroxypropanamide;4-methylbenzenesulfonic acid?
The IUPAC name of 3-hydroxypropanamide;4-methylbenzenesulfonic acid (CID 87716017) is 3-hydroxypropanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-hydroxypropanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-hydroxypropanamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)CCO.
What is the InChIKey of 3-hydroxypropanamide;4-methylbenzenesulfonic acid?
The InChIKey is KDYNJKXEYUITHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H7NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(6)1-2-5/h2-5H,1H3,(H,8,9,10);5H,1-2H2,(H2,4,6).
What are the key properties of 3-hydroxypropanamide;4-methylbenzenesulfonic acid?
3-hydroxypropanamide;4-methylbenzenesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87716017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).