methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate

C20H18O5S2 — CID 67107684

IUPACmethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccsc2)c1OC
InChIInChI=1S/C20H18O5S2/c1-24-19-17(14-10-11-26-12-14)9-8-15(18(19)20(21)25-2)13-27(22,23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyWADLYBPYPMFYRI-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.18
Rot. Bonds6

About methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate

methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate (PubChem CID 67107684) has the molecular formula C20H18O5S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate
PubChem CID67107684
Molecular FormulaC20H18O5S2
Molecular Weight402.49 g/mol
Exact Mass402.06
IUPAC Namemethyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccsc2)c1OC
InChIInChI=1S/C20H18O5S2/c1-24-19-17(14-10-11-26-12-14)9-8-15(18(19)20(21)25-2)13-27(22,23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyWADLYBPYPMFYRI-UHFFFAOYSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate?
The IUPAC name of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate (CID 67107684) is methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate.
What is the SMILES notation for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate?
The canonical SMILES for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate is COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccsc2)c1OC.
What is the InChIKey of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate?
The InChIKey is WADLYBPYPMFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S2/c1-24-19-17(14-10-11-26-12-14)9-8-15(18(19)20(21)25-2)13-27(22,23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate?
methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonylmethyl)-2-methoxy-3-thiophen-3-ylbenzoate is sourced from PubChem (CID 67107684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).