3-anilinopropane-1-sulfonic acid

C9H13NO3S — CID 3018384

IUPAC3-anilinopropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1ccccc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)
InChIKeyNYLUYMWPXIIXDX-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.38
Rot. Bonds5

About 3-anilinopropane-1-sulfonic acid

3-anilinopropane-1-sulfonic acid (PubChem CID 3018384) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-anilinopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-anilinopropane-1-sulfonic acid
PubChem CID3018384
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-anilinopropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1ccccc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)
InChIKeyNYLUYMWPXIIXDX-UHFFFAOYSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilinopropane-1-sulfonic acid?
The IUPAC name of 3-anilinopropane-1-sulfonic acid (CID 3018384) is 3-anilinopropane-1-sulfonic acid.
What is the SMILES notation for 3-anilinopropane-1-sulfonic acid?
The canonical SMILES for 3-anilinopropane-1-sulfonic acid is O=S(=O)(O)CCCNc1ccccc1.
What is the InChIKey of 3-anilinopropane-1-sulfonic acid?
The InChIKey is NYLUYMWPXIIXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13).
What are the key properties of 3-anilinopropane-1-sulfonic acid?
3-anilinopropane-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropane-1-sulfonic acid is sourced from PubChem (CID 3018384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).