ethyl 2-methyl-1,3-benzoxazole-4-sulfonate

C10H11NO4S — CID 119084074

IUPACethyl 2-methyl-1,3-benzoxazole-4-sulfonate
SMILESCCOS(=O)(=O)c1cccc2oc(C)nc12
InChIInChI=1S/C10H11NO4S/c1-3-14-16(12,13)9-6-4-5-8-10(9)11-7(2)15-8/h4-6H,3H2,1-2H3
InChIKeySUUPETHSPJBGAX-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.86
Rot. Bonds3

About ethyl 2-methyl-1,3-benzoxazole-4-sulfonate

ethyl 2-methyl-1,3-benzoxazole-4-sulfonate (PubChem CID 119084074) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-benzoxazole-4-sulfonate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-benzoxazole-4-sulfonate
PubChem CID119084074
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Nameethyl 2-methyl-1,3-benzoxazole-4-sulfonate
SMILESCCOS(=O)(=O)c1cccc2oc(C)nc12
InChIInChI=1S/C10H11NO4S/c1-3-14-16(12,13)9-6-4-5-8-10(9)11-7(2)15-8/h4-6H,3H2,1-2H3
InChIKeySUUPETHSPJBGAX-UHFFFAOYSA-N
XLogP1.86
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-1,3-benzoxazole-4-sulfonate 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 ethyl 2-methyl-1,3-benzoxazole-4-sulfonate?
The IUPAC name of ethyl 2-methyl-1,3-benzoxazole-4-sulfonate (CID 119084074) is ethyl 2-methyl-1,3-benzoxazole-4-sulfonate.
What is the SMILES notation for ethyl 2-methyl-1,3-benzoxazole-4-sulfonate?
The canonical SMILES for ethyl 2-methyl-1,3-benzoxazole-4-sulfonate is CCOS(=O)(=O)c1cccc2oc(C)nc12.
What is the InChIKey of ethyl 2-methyl-1,3-benzoxazole-4-sulfonate?
The InChIKey is SUUPETHSPJBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-3-14-16(12,13)9-6-4-5-8-10(9)11-7(2)15-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-benzoxazole-4-sulfonate?
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate has a molecular weight of 241.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,3-benzoxazole-4-sulfonate is sourced from PubChem (CID 119084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).