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

C13H8ClNO5S — CID 71579687

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccc(Cl)cc3)cccc2o1
InChIInChI=1S/C13H8ClNO5S/c14-8-4-6-9(7-5-8)21(17,18)20-11-3-1-2-10-12(11)15-13(16)19-10/h1-7H,(H,15,16)
InChIKeyQEHMQZCGAQOQEQ-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.54
Rot. Bonds3

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

(2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate (PubChem CID 71579687) has the molecular formula C13H8ClNO5S and a molecular weight of 325.73 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate
PubChem CID71579687
Molecular FormulaC13H8ClNO5S
Molecular Weight325.73 g/mol
Exact Mass324.98
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccc(Cl)cc3)cccc2o1
InChIInChI=1S/C13H8ClNO5S/c14-8-4-6-9(7-5-8)21(17,18)20-11-3-1-2-10-12(11)15-13(16)19-10/h1-7H,(H,15,16)
InChIKeyQEHMQZCGAQOQEQ-UHFFFAOYSA-N
XLogP2.54
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.54
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) 4-chlorobenzenesulfonate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate (CID 71579687) is (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate is O=c1[nH]c2c(OS(=O)(=O)c3ccc(Cl)cc3)cccc2o1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate?
The InChIKey is QEHMQZCGAQOQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5S/c14-8-4-6-9(7-5-8)21(17,18)20-11-3-1-2-10-12(11)15-13(16)19-10/h1-7H,(H,15,16).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 4-chlorobenzenesulfonate has a molecular weight of 325.73 g/mol, XLogP of 2.54, 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) 4-chlorobenzenesulfonate is sourced from PubChem (CID 71579687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).