[3-(methylamino)-4-propanoylphenyl] methanesulfonate

C11H15NO4S — CID 174544954

IUPAC[3-(methylamino)-4-propanoylphenyl] methanesulfonate
SMILESCCC(=O)c1ccc(OS(C)(=O)=O)cc1NC
InChIInChI=1S/C11H15NO4S/c1-4-11(13)9-6-5-8(7-10(9)12-2)16-17(3,14)15/h5-7,12H,4H2,1-3H3
InChIKeyXFRFOKMRQDCECG-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.66
Rot. Bonds5

About [3-(methylamino)-4-propanoylphenyl] methanesulfonate

[3-(methylamino)-4-propanoylphenyl] methanesulfonate (PubChem CID 174544954) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is [3-(methylamino)-4-propanoylphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(methylamino)-4-propanoylphenyl] methanesulfonate
PubChem CID174544954
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name[3-(methylamino)-4-propanoylphenyl] methanesulfonate
SMILESCCC(=O)c1ccc(OS(C)(=O)=O)cc1NC
InChIInChI=1S/C11H15NO4S/c1-4-11(13)9-6-5-8(7-10(9)12-2)16-17(3,14)15/h5-7,12H,4H2,1-3H3
InChIKeyXFRFOKMRQDCECG-UHFFFAOYSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-4-propanoylphenyl] methanesulfonate?
The IUPAC name of [3-(methylamino)-4-propanoylphenyl] methanesulfonate (CID 174544954) is [3-(methylamino)-4-propanoylphenyl] methanesulfonate.
What is the SMILES notation for [3-(methylamino)-4-propanoylphenyl] methanesulfonate?
The canonical SMILES for [3-(methylamino)-4-propanoylphenyl] methanesulfonate is CCC(=O)c1ccc(OS(C)(=O)=O)cc1NC.
What is the InChIKey of [3-(methylamino)-4-propanoylphenyl] methanesulfonate?
The InChIKey is XFRFOKMRQDCECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-11(13)9-6-5-8(7-10(9)12-2)16-17(3,14)15/h5-7,12H,4H2,1-3H3.
What are the key properties of [3-(methylamino)-4-propanoylphenyl] methanesulfonate?
[3-(methylamino)-4-propanoylphenyl] methanesulfonate has a molecular weight of 257.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-propanoylphenyl] methanesulfonate is sourced from PubChem (CID 174544954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).