3-(propylamino)propane-1-sulfonic acid

C6H15NO3S — CID 18997993

IUPAC3-(propylamino)propane-1-sulfonic acid
SMILESCCCNCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-2-4-7-5-3-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyBLYGFIYCEOLGRR-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.26
Rot. Bonds6

About 3-(propylamino)propane-1-sulfonic acid

3-(propylamino)propane-1-sulfonic acid (PubChem CID 18997993) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(propylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(propylamino)propane-1-sulfonic acid
PubChem CID18997993
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name3-(propylamino)propane-1-sulfonic acid
SMILESCCCNCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-2-4-7-5-3-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyBLYGFIYCEOLGRR-UHFFFAOYSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.26
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-(propylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(propylamino)propane-1-sulfonic acid (CID 18997993) is 3-(propylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(propylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(propylamino)propane-1-sulfonic acid is CCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(propylamino)propane-1-sulfonic acid?
The InChIKey is BLYGFIYCEOLGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-2-4-7-5-3-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10).
What are the key properties of 3-(propylamino)propane-1-sulfonic acid?
3-(propylamino)propane-1-sulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)propane-1-sulfonic acid is sourced from PubChem (CID 18997993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).