1-(N-ethylanilino)propane-1-sulfonic acid

C11H17NO3S — CID 19352883

IUPAC1-(N-ethylanilino)propane-1-sulfonic acid
SMILESCCC(N(CC)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO3S/c1-3-11(16(13,14)15)12(4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyZCQRTYXIIULRMS-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.14
Rot. Bonds5

About 1-(N-ethylanilino)propane-1-sulfonic acid

1-(N-ethylanilino)propane-1-sulfonic acid (PubChem CID 19352883) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(N-ethylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(N-ethylanilino)propane-1-sulfonic acid
PubChem CID19352883
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-(N-ethylanilino)propane-1-sulfonic acid
SMILESCCC(N(CC)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO3S/c1-3-11(16(13,14)15)12(4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyZCQRTYXIIULRMS-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(N-ethylanilino)propane-1-sulfonic acid?
The IUPAC name of 1-(N-ethylanilino)propane-1-sulfonic acid (CID 19352883) is 1-(N-ethylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(N-ethylanilino)propane-1-sulfonic acid?
The canonical SMILES for 1-(N-ethylanilino)propane-1-sulfonic acid is CCC(N(CC)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(N-ethylanilino)propane-1-sulfonic acid?
The InChIKey is ZCQRTYXIIULRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-11(16(13,14)15)12(4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(N-ethylanilino)propane-1-sulfonic acid?
1-(N-ethylanilino)propane-1-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 19352883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).