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

C14H9ClO3S — CID 713158

IUPAC7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1Cl
InChIInChI=1S/C14H9ClO3S/c1-7-2-3-8(4-11(7)15)10-5-9(16)6-12-13(10)18-14(17)19-12/h2-6,16H,1H3
InChIKeyXQKXEIUMCIPPBU-UHFFFAOYSA-N
MW292.74 g/mol
LogP4.19
Rot. Bonds1

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

7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 713158) has the molecular formula C14H9ClO3S and a molecular weight of 292.74 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID713158
Molecular FormulaC14H9ClO3S
Molecular Weight292.74 g/mol
Exact Mass292.00
IUPAC Name7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1Cl
InChIInChI=1S/C14H9ClO3S/c1-7-2-3-8(4-11(7)15)10-5-9(16)6-12-13(10)18-14(17)19-12/h2-6,16H,1H3
InChIKeyXQKXEIUMCIPPBU-UHFFFAOYSA-N
XLogP4.19
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 713158) is 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one is Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is XQKXEIUMCIPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3S/c1-7-2-3-8(4-11(7)15)10-5-9(16)6-12-13(10)18-14(17)19-12/h2-6,16H,1H3.
What are the key properties of 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 292.74 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 713158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).