[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate

C21H13ClO4S — CID 2023191

IUPAC[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate
SMILESCc1ccc(-c2cc(OC(=O)c3ccc(Cl)cc3)cc3sc(=O)oc23)cc1
InChIInChI=1S/C21H13ClO4S/c1-12-2-4-13(5-3-12)17-10-16(11-18-19(17)26-21(24)27-18)25-20(23)14-6-8-15(22)9-7-14/h2-11H,1H3
InChIKeyJEKZPFZRROHXNV-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.70
Rot. Bonds3

About [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate

[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate (PubChem CID 2023191) has the molecular formula C21H13ClO4S and a molecular weight of 396.85 g/mol. Its IUPAC name is [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate
PubChem CID2023191
Molecular FormulaC21H13ClO4S
Molecular Weight396.85 g/mol
Exact Mass396.02
IUPAC Name[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate
SMILESCc1ccc(-c2cc(OC(=O)c3ccc(Cl)cc3)cc3sc(=O)oc23)cc1
InChIInChI=1S/C21H13ClO4S/c1-12-2-4-13(5-3-12)17-10-16(11-18-19(17)26-21(24)27-18)25-20(23)14-6-8-15(22)9-7-14/h2-11H,1H3
InChIKeyJEKZPFZRROHXNV-UHFFFAOYSA-N
XLogP5.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate
CID 4913226
(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
CID 815531
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate
CID 4606890
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate?
The IUPAC name of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate (CID 2023191) is [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate is Cc1ccc(-c2cc(OC(=O)c3ccc(Cl)cc3)cc3sc(=O)oc23)cc1.
What is the InChIKey of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate?
The InChIKey is JEKZPFZRROHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO4S/c1-12-2-4-13(5-3-12)17-10-16(11-18-19(17)26-21(24)27-18)25-20(23)14-6-8-15(22)9-7-14/h2-11H,1H3.
What are the key properties of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate?
[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate has a molecular weight of 396.85 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate is sourced from PubChem (CID 2023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).