4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate

C17H21NO5S — CID 175384581

IUPAC4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
SMILESCOC(=O)CNCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c1-13-10(12)8-11-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11H,7-8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJVGDFGRNQHQJAT-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.19
Rot. Bonds5

About 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate

4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate (PubChem CID 175384581) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
PubChem CID175384581
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
SMILESCOC(=O)CNCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO2.C7H8O3S/c1-13-10(12)8-11-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11H,7-8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJVGDFGRNQHQJAT-UHFFFAOYSA-N
XLogP2.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 13000996
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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate?
The IUPAC name of 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate (CID 175384581) is 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate?
The canonical SMILES for 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate is COC(=O)CNCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate?
The InChIKey is JVGDFGRNQHQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C7H8O3S/c1-13-10(12)8-11-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11H,7-8H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate?
4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate has a molecular weight of 351.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate is sourced from PubChem (CID 175384581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).