3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid

C17H21NO4S — CID 57358297

IUPAC3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid
SMILESCCN1c2ccccc2OC1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyRTSZKYAQJLEFSO-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.49
Rot. Bonds2

About 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid

3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid (PubChem CID 57358297) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid
PubChem CID57358297
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid
SMILESCCN1c2ccccc2OC1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyRTSZKYAQJLEFSO-UHFFFAOYSA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid 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 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid (CID 57358297) is 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid is CCN1c2ccccc2OC1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid?
The InChIKey is RTSZKYAQJLEFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid?
3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid has a molecular weight of 335.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2H-1,3-benzoxazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 57358297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).