(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

C12H13NO4S — CID 26946427

IUPAC(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1ccccc1OS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C12H13NO4S/c1-8-6-4-5-7-11(8)17-18(14,15)12-9(2)13-16-10(12)3/h4-7H,1-3H3
InChIKeyQCHNVUXEZVCGDF-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.37
Rot. Bonds3

About (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (PubChem CID 26946427) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
PubChem CID26946427
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1ccccc1OS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C12H13NO4S/c1-8-6-4-5-7-11(8)17-18(14,15)12-9(2)13-16-10(12)3/h4-7H,1-3H3
InChIKeyQCHNVUXEZVCGDF-UHFFFAOYSA-N
XLogP2.37
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The IUPAC name of (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (CID 26946427) is (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.
What is the SMILES notation for (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The canonical SMILES for (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is Cc1ccccc1OS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The InChIKey is QCHNVUXEZVCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-6-4-5-7-11(8)17-18(14,15)12-9(2)13-16-10(12)3/h4-7H,1-3H3.
What are the key properties of (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate has a molecular weight of 267.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is sourced from PubChem (CID 26946427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).