2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid

C14H8O5S — CID 28604732

IUPAC2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C14H8O5S/c15-13(16)9-3-1-2-4-10(9)18-8-5-6-12-11(7-8)19-14(17)20-12/h1-7H,(H,15,16)
InChIKeyQZTKYJNGWWUABD-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.35
Rot. Bonds3

About 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid

2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid (PubChem CID 28604732) has the molecular formula C14H8O5S and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid
PubChem CID28604732
Molecular FormulaC14H8O5S
Molecular Weight288.28 g/mol
Exact Mass288.01
IUPAC Name2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C14H8O5S/c15-13(16)9-3-1-2-4-10(9)18-8-5-6-12-11(7-8)19-14(17)20-12/h1-7H,(H,15,16)
InChIKeyQZTKYJNGWWUABD-UHFFFAOYSA-N
XLogP3.35
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde
CID 28603862
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
CID 3383477
2-(4-amino-3-fluorophenoxy)benzoic acid
CID 175103965
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-(4-formylphenoxy)benzoic acid
CID 19374993
2-(3-formylphenoxy)benzoic acid
CID 87842152
2-(3-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 29047649
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid?
The IUPAC name of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid (CID 28604732) is 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid.
What is the SMILES notation for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid?
The canonical SMILES for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid is O=C(O)c1ccccc1Oc1ccc2sc(=O)oc2c1.
What is the InChIKey of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid?
The InChIKey is QZTKYJNGWWUABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5S/c15-13(16)9-3-1-2-4-10(9)18-8-5-6-12-11(7-8)19-14(17)20-12/h1-7H,(H,15,16).
What are the key properties of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid?
2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid has a molecular weight of 288.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid is sourced from PubChem (CID 28604732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).