(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate

C13H9NO5S — CID 71579601

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccccc3)cccc2o1
InChIInChI=1S/C13H9NO5S/c15-13-14-12-10(18-13)7-4-8-11(12)19-20(16,17)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyIUEMHVZCFQWYNC-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.89
Rot. Bonds3

About (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate

(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate (PubChem CID 71579601) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate
PubChem CID71579601
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccccc3)cccc2o1
InChIInChI=1S/C13H9NO5S/c15-13-14-12-10(18-13)7-4-8-11(12)19-20(16,17)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyIUEMHVZCFQWYNC-UHFFFAOYSA-N
XLogP1.89
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
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-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate (CID 71579601) is (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate is O=c1[nH]c2c(OS(=O)(=O)c3ccccc3)cccc2o1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate?
The InChIKey is IUEMHVZCFQWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5S/c15-13-14-12-10(18-13)7-4-8-11(12)19-20(16,17)9-5-2-1-3-6-9/h1-8H,(H,14,15).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate?
(2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate has a molecular weight of 291.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) benzenesulfonate is sourced from PubChem (CID 71579601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).