3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid

C12H19NO4S — CID 87932128

IUPAC3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1cccc(O)c1
InChIInChI=1S/C12H19NO4S/c1-2-7-13(8-4-9-18(15,16)17)11-5-3-6-12(14)10-11/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,15,16,17)
InChIKeySUGSCRKWFPOQOQ-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.89
Rot. Bonds7

About 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid

3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid (PubChem CID 87932128) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid
PubChem CID87932128
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1cccc(O)c1
InChIInChI=1S/C12H19NO4S/c1-2-7-13(8-4-9-18(15,16)17)11-5-3-6-12(14)10-11/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,15,16,17)
InChIKeySUGSCRKWFPOQOQ-UHFFFAOYSA-N
XLogP1.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.89
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 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid (CID 87932128) is 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid is CCCN(CCCS(=O)(=O)O)c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid?
The InChIKey is SUGSCRKWFPOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-2-7-13(8-4-9-18(15,16)17)11-5-3-6-12(14)10-11/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,15,16,17).
What are the key properties of 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid?
3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid has a molecular weight of 273.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-N-propylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 87932128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).