methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate

C17H18O6S — CID 2817402

IUPACmethyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18O6S/c1-21-14-9-8-12(10-15(14)22-2)11-24(19,20)16-7-5-4-6-13(16)17(18)23-3/h4-10H,11H2,1-3H3
InChIKeyKNQMGQNYOHOJHH-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.46
Rot. Bonds6

About methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate

methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate (PubChem CID 2817402) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate
PubChem CID2817402
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Namemethyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18O6S/c1-21-14-9-8-12(10-15(14)22-2)11-24(19,20)16-7-5-4-6-13(16)17(18)23-3/h4-10H,11H2,1-3H3
InChIKeyKNQMGQNYOHOJHH-UHFFFAOYSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate?
The IUPAC name of methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate (CID 2817402) is methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate.
What is the SMILES notation for methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate?
The canonical SMILES for methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate?
The InChIKey is KNQMGQNYOHOJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-21-14-9-8-12(10-15(14)22-2)11-24(19,20)16-7-5-4-6-13(16)17(18)23-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate?
methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate has a molecular weight of 350.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate is sourced from PubChem (CID 2817402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).