3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid

C20H22O8S — CID 91678161

IUPAC3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22O8S/c1-24-14-7-11(19(21)22)6-13(10-29-5)17(14)28-20(23)12-8-15(25-2)18(27-4)16(9-12)26-3/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyCJSAXMFOBVHDIA-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.50
Rot. Bonds9

About 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid

3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid (PubChem CID 91678161) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
PubChem CID91678161
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22O8S/c1-24-14-7-11(19(21)22)6-13(10-29-5)17(14)28-20(23)12-8-15(25-2)18(27-4)16(9-12)26-3/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyCJSAXMFOBVHDIA-UHFFFAOYSA-N
XLogP3.50
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678101
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid (CID 91678161) is 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid is COc1cc(C(=O)O)cc(CSC)c1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid?
The InChIKey is CJSAXMFOBVHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S/c1-24-14-7-11(19(21)22)6-13(10-29-5)17(14)28-20(23)12-8-15(25-2)18(27-4)16(9-12)26-3/h6-9H,10H2,1-5H3,(H,21,22).
What are the key properties of 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid?
3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid has a molecular weight of 422.46 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 91678161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).