methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate

C16H14O6S — CID 2197182

IUPACmethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(O)c(Sc2cc(C(=O)OC)ccc2O)c1
InChIInChI=1S/C16H14O6S/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3
InChIKeyJUPVIHIKHHWIHL-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate

methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate (PubChem CID 2197182) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate
PubChem CID2197182
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Namemethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(O)c(Sc2cc(C(=O)OC)ccc2O)c1
InChIInChI=1S/C16H14O6S/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3
InChIKeyJUPVIHIKHHWIHL-UHFFFAOYSA-N
XLogP2.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate 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 methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate (CID 2197182) is methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate is COC(=O)c1ccc(O)c(Sc2cc(C(=O)OC)ccc2O)c1.
What is the InChIKey of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate?
The InChIKey is JUPVIHIKHHWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3.
What are the key properties of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate?
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate has a molecular weight of 334.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate is sourced from PubChem (CID 2197182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).