(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate

C11H11NO4S — CID 56806995

IUPAC(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate
SMILESCc1ccccc1OS(=O)(=O)Cc1ccon1
InChIInChI=1S/C11H11NO4S/c1-9-4-2-3-5-11(9)16-17(13,14)8-10-6-7-15-12-10/h2-7H,8H2,1H3
InChIKeyHBUKBAGFXVRNEF-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.89
Rot. Bonds4

About (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate

(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate (PubChem CID 56806995) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate
PubChem CID56806995
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate
SMILESCc1ccccc1OS(=O)(=O)Cc1ccon1
InChIInChI=1S/C11H11NO4S/c1-9-4-2-3-5-11(9)16-17(13,14)8-10-6-7-15-12-10/h2-7H,8H2,1H3
InChIKeyHBUKBAGFXVRNEF-UHFFFAOYSA-N
XLogP1.89
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.89
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) 1,2-oxazol-3-ylmethanesulfonate?
The IUPAC name of (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate (CID 56806995) is (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate.
What is the SMILES notation for (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate?
The canonical SMILES for (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate is Cc1ccccc1OS(=O)(=O)Cc1ccon1.
What is the InChIKey of (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate?
The InChIKey is HBUKBAGFXVRNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-9-4-2-3-5-11(9)16-17(13,14)8-10-6-7-15-12-10/h2-7H,8H2,1H3.
What are the key properties of (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate?
(2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate has a molecular weight of 253.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 1,2-oxazol-3-ylmethanesulfonate is sourced from PubChem (CID 56806995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).