methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate

C18H20O4S — CID 44586773

IUPACmethyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CCc2cc(SC)ccc2OC)ccc1O
InChIInChI=1S/C18H20O4S/c1-21-17-9-7-14(23-3)11-13(17)6-4-12-5-8-16(19)15(10-12)18(20)22-2/h5,7-11,19H,4,6H2,1-3H3
InChIKeyMRPRSAFKVBIQLZ-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate

methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate (PubChem CID 44586773) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate
PubChem CID44586773
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Namemethyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CCc2cc(SC)ccc2OC)ccc1O
InChIInChI=1S/C18H20O4S/c1-21-17-9-7-14(23-3)11-13(17)6-4-12-5-8-16(19)15(10-12)18(20)22-2/h5,7-11,19H,4,6H2,1-3H3
InChIKeyMRPRSAFKVBIQLZ-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate (CID 44586773) is methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate is COC(=O)c1cc(CCc2cc(SC)ccc2OC)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate?
The InChIKey is MRPRSAFKVBIQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-21-17-9-7-14(23-3)11-13(17)6-4-12-5-8-16(19)15(10-12)18(20)22-2/h5,7-11,19H,4,6H2,1-3H3.
What are the key properties of methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate?
methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate has a molecular weight of 332.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]benzoate is sourced from PubChem (CID 44586773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).