1-(4-formylanilino)propane-2-sulfonic acid

C10H13NO4S — CID 57080270

IUPAC1-(4-formylanilino)propane-2-sulfonic acid
SMILESCC(CNc1ccc(C=O)cc1)S(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-8(16(13,14)15)6-11-10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3,(H,13,14,15)
InChIKeyUNEPHFIDARWMPK-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.19
Rot. Bonds5

About 1-(4-formylanilino)propane-2-sulfonic acid

1-(4-formylanilino)propane-2-sulfonic acid (PubChem CID 57080270) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(4-formylanilino)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-formylanilino)propane-2-sulfonic acid
PubChem CID57080270
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(4-formylanilino)propane-2-sulfonic acid
SMILESCC(CNc1ccc(C=O)cc1)S(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-8(16(13,14)15)6-11-10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3,(H,13,14,15)
InChIKeyUNEPHFIDARWMPK-UHFFFAOYSA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-formylanilino)propane-2-sulfonic acid?
The IUPAC name of 1-(4-formylanilino)propane-2-sulfonic acid (CID 57080270) is 1-(4-formylanilino)propane-2-sulfonic acid.
What is the SMILES notation for 1-(4-formylanilino)propane-2-sulfonic acid?
The canonical SMILES for 1-(4-formylanilino)propane-2-sulfonic acid is CC(CNc1ccc(C=O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-(4-formylanilino)propane-2-sulfonic acid?
The InChIKey is UNEPHFIDARWMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8(16(13,14)15)6-11-10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-(4-formylanilino)propane-2-sulfonic acid?
1-(4-formylanilino)propane-2-sulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylanilino)propane-2-sulfonic acid is sourced from PubChem (CID 57080270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).