3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid

C10H13NO4S — CID 129078525

IUPAC3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
SMILESCCN1c2cc(S(=O)(=O)O)ccc2OC1C
InChIInChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyOWLWOEWVGJHIRI-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.50
Rot. Bonds2

About 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid

3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid (PubChem CID 129078525) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
PubChem CID129078525
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
SMILESCCN1c2cc(S(=O)(=O)O)ccc2OC1C
InChIInChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyOWLWOEWVGJHIRI-UHFFFAOYSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The IUPAC name of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid (CID 129078525) is 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The canonical SMILES for 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid is CCN1c2cc(S(=O)(=O)O)ccc2OC1C.
What is the InChIKey of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
The InChIKey is OWLWOEWVGJHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-7H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid?
3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.50, 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-5-sulfonic acid is sourced from PubChem (CID 129078525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).