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

C13H8N2O7S — CID 71579690

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cccc2o1
InChIInChI=1S/C13H8N2O7S/c16-13-14-12-10(21-13)2-1-3-11(12)22-23(19,20)9-6-4-8(5-7-9)15(17)18/h1-7H,(H,14,16)
InChIKeyWQBCWQHNWRHNCE-UHFFFAOYSA-N
MW336.28 g/mol
LogP1.80
Rot. Bonds4

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

(2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate (PubChem CID 71579690) has the molecular formula C13H8N2O7S and a molecular weight of 336.28 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate
PubChem CID71579690
Molecular FormulaC13H8N2O7S
Molecular Weight336.28 g/mol
Exact Mass336.01
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate
SMILESO=c1[nH]c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cccc2o1
InChIInChI=1S/C13H8N2O7S/c16-13-14-12-10(21-13)2-1-3-11(12)22-23(19,20)9-6-4-8(5-7-9)15(17)18/h1-7H,(H,14,16)
InChIKeyWQBCWQHNWRHNCE-UHFFFAOYSA-N
XLogP1.80
TPSA132.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrobenzenesulfonate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate (CID 71579690) is (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate is O=c1[nH]c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cccc2o1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate?
The InChIKey is WQBCWQHNWRHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O7S/c16-13-14-12-10(21-13)2-1-3-11(12)22-23(19,20)9-6-4-8(5-7-9)15(17)18/h1-7H,(H,14,16).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate has a molecular weight of 336.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 71579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).