propylaminomethanesulfonic acid

C4H11NO3S — CID 54198060

IUPACpropylaminomethanesulfonic acid
SMILESCCCNCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-2-3-5-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
InChIKeyPUNXRQOEIKRAJK-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.17
Rot. Bonds4

About propylaminomethanesulfonic acid

propylaminomethanesulfonic acid (PubChem CID 54198060) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is propylaminomethanesulfonic acid.

Molecular Properties

Compound Namepropylaminomethanesulfonic acid
PubChem CID54198060
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Namepropylaminomethanesulfonic acid
SMILESCCCNCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-2-3-5-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
InChIKeyPUNXRQOEIKRAJK-UHFFFAOYSA-N
XLogP-0.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.17
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 propylaminomethanesulfonic acid?
The IUPAC name of propylaminomethanesulfonic acid (CID 54198060) is propylaminomethanesulfonic acid.
What is the SMILES notation for propylaminomethanesulfonic acid?
The canonical SMILES for propylaminomethanesulfonic acid is CCCNCS(=O)(=O)O.
What is the InChIKey of propylaminomethanesulfonic acid?
The InChIKey is PUNXRQOEIKRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-2-3-5-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8).
What are the key properties of propylaminomethanesulfonic acid?
propylaminomethanesulfonic acid has a molecular weight of 153.20 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propylaminomethanesulfonic acid is sourced from PubChem (CID 54198060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).