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

C14H10O4S — CID 707769

IUPAC5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one
SMILESCOc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C14H10O4S/c1-17-10-4-2-8(3-5-10)11-6-9(15)7-12-13(11)18-14(16)19-12/h2-7,15H,1H3
InChIKeyYDMCWSFCZQIDSC-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.24
Rot. Bonds2

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

5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one (PubChem CID 707769) has the molecular formula C14H10O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one
PubChem CID707769
Molecular FormulaC14H10O4S
Molecular Weight274.30 g/mol
Exact Mass274.03
IUPAC Name5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one
SMILESCOc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C14H10O4S/c1-17-10-4-2-8(3-5-10)11-6-9(15)7-12-13(11)18-14(16)19-12/h2-7,15H,1H3
InChIKeyYDMCWSFCZQIDSC-UHFFFAOYSA-N
XLogP3.24
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3,4-Dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 3655599
7-(3-chlorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 727741
7-(3-Fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 2147677
5-Hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
CID 672101
2-Oxo-7-(3-(trifluoromethyl)phenyl)benzo[d][1,3]oxathiol-5-yl acetate
CID 1418855
7-(3-Chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 713158
5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one
CID 727743
5-Hydroxy-7-(3-methylphenyl)-1,3-benzoxathiol-2-one
CID 741692
7-(4-Chloro-phenyl)-5-hydroxy-benzo[1,3]oxathiol-2-one
CID 757503
7-(2-chlorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 3495871
7-(4-bromophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 759496
7-(4-fluorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 693040

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one (CID 707769) is 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one is COc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one?
The InChIKey is YDMCWSFCZQIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S/c1-17-10-4-2-8(3-5-10)11-6-9(15)7-12-13(11)18-14(16)19-12/h2-7,15H,1H3.
What are the key properties of 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one?
5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one has a molecular weight of 274.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 707769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).