methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate

C17H16O5S — CID 18189723

IUPACmethyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C17H16O5S/c1-20-15-10-12(16(18)21-2)6-9-14(15)22-17(19)11-4-7-13(23-3)8-5-11/h4-10H,1-3H3
InChIKeyGAGQYHJUNKLABO-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.42
Rot. Bonds5

About methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate

methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate (PubChem CID 18189723) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
PubChem CID18189723
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Namemethyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C17H16O5S/c1-20-15-10-12(16(18)21-2)6-9-14(15)22-17(19)11-4-7-13(23-3)8-5-11/h4-10H,1-3H3
InChIKeyGAGQYHJUNKLABO-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate?
The IUPAC name of methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate (CID 18189723) is methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate.
What is the SMILES notation for methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate?
The canonical SMILES for methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate is COC(=O)c1ccc(OC(=O)c2ccc(SC)cc2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate?
The InChIKey is GAGQYHJUNKLABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-20-15-10-12(16(18)21-2)6-9-14(15)22-17(19)11-4-7-13(23-3)8-5-11/h4-10H,1-3H3.
What are the key properties of methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate?
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate has a molecular weight of 332.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate is sourced from PubChem (CID 18189723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).