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

C13H9NO3S — CID 172570642

IUPAC7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESNc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C13H9NO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H,14H2
InChIKeyACCQKKYPXDSFKU-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.81
Rot. Bonds1

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

7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 172570642) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID172570642
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESNc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C13H9NO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H,14H2
InChIKeyACCQKKYPXDSFKU-UHFFFAOYSA-N
XLogP2.81
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938783
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
9-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343461
6-Amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
CID 89343686
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
CID 172570641
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
CID 172570645
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 172570642) is 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is Nc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is ACCQKKYPXDSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H,14H2.
What are the key properties of 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 259.29 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 172570642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).