5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one

C13H7NO5S — CID 938783

IUPAC5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1
InChIInChI=1S/C13H7NO5S/c15-9-5-10(12-11(6-9)20-13(16)19-12)7-1-3-8(4-2-7)14(17)18/h1-6,15H
InChIKeyNGGKZEUPYOGAHM-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.14
Rot. Bonds2

About 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one

5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one (PubChem CID 938783) has the molecular formula C13H7NO5S and a molecular weight of 289.27 g/mol. Its IUPAC name is 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
PubChem CID938783
Molecular FormulaC13H7NO5S
Molecular Weight289.27 g/mol
Exact Mass289.00
IUPAC Name5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1
InChIInChI=1S/C13H7NO5S/c15-9-5-10(12-11(6-9)20-13(16)19-12)7-1-3-8(4-2-7)14(17)18/h1-6,15H
InChIKeyNGGKZEUPYOGAHM-UHFFFAOYSA-N
XLogP3.14
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-7-(2-nitrophenyl)-1,3-benzoxathiol-2-one
CID 941821
(2Z)-2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]ethanamide
CID 1555136
5-Hydroxy-4-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129746674
5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129747227
[7-(4-Nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate
CID 34360538
Benz[d]oxatiolane-2-thione, 5-hydroxy-7-(3-nitrophenyl)-
CID 627708
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
CID 172570641
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570642
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
Chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
CID 172570652
5-Hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938890

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one (CID 938783) is 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1.
What is the InChIKey of 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
The InChIKey is NGGKZEUPYOGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO5S/c15-9-5-10(12-11(6-9)20-13(16)19-12)7-1-3-8(4-2-7)14(17)18/h1-6,15H.
What are the key properties of 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one?
5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one has a molecular weight of 289.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 938783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).