(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate

C18H18O5S — CID 2351198

IUPAC(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H18O5S/c1-21-16-10-14(24-3)8-9-15(16)18(20)23-11-12-4-6-13(7-5-12)17(19)22-2/h4-10H,11H2,1-3H3
InChIKeyXMIGDKKCYGEWRT-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.56
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate

(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2351198) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2351198
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H18O5S/c1-21-16-10-14(24-3)8-9-15(16)18(20)23-11-12-4-6-13(7-5-12)17(19)22-2/h4-10H,11H2,1-3H3
InChIKeyXMIGDKKCYGEWRT-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate (CID 2351198) is (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate is COC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is XMIGDKKCYGEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-21-16-10-14(24-3)8-9-15(16)18(20)23-11-12-4-6-13(7-5-12)17(19)22-2/h4-10H,11H2,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
(4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 346.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2351198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).