(propanoylamino)methanesulfonate

C4H8NO4S- — CID 20734751

IUPAC(propanoylamino)methanesulfonate
SMILESCCC(=O)NCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-2-4(6)5-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyUVAJXGOAQFEADT-UHFFFAOYSA-M
MW166.18 g/mol
LogP-0.98
Rot. Bonds3

About (propanoylamino)methanesulfonate

(propanoylamino)methanesulfonate (PubChem CID 20734751) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is (propanoylamino)methanesulfonate.

Molecular Properties

Compound Name(propanoylamino)methanesulfonate
PubChem CID20734751
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name(propanoylamino)methanesulfonate
SMILESCCC(=O)NCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-2-4(6)5-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyUVAJXGOAQFEADT-UHFFFAOYSA-M
XLogP-0.98
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (propanoylamino)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (propanoylamino)methanesulfonate?
The IUPAC name of (propanoylamino)methanesulfonate (CID 20734751) is (propanoylamino)methanesulfonate.
What is the SMILES notation for (propanoylamino)methanesulfonate?
The canonical SMILES for (propanoylamino)methanesulfonate is CCC(=O)NCS(=O)(=O)[O-].
What is the InChIKey of (propanoylamino)methanesulfonate?
The InChIKey is UVAJXGOAQFEADT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S/c1-2-4(6)5-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1.
What are the key properties of (propanoylamino)methanesulfonate?
(propanoylamino)methanesulfonate has a molecular weight of 166.18 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propanoylamino)methanesulfonate is sourced from PubChem (CID 20734751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).