methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate

C21H20O7S — CID 67107512

IUPACmethyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2cccc(OC)c2)ccc(-c2ccoc2)c1OC
InChIInChI=1S/C21H20O7S/c1-25-16-5-4-6-17(11-16)29(23,24)13-15-7-8-18(14-9-10-28-12-14)20(26-2)19(15)21(22)27-3/h4-12H,13H2,1-3H3
InChIKeyYDHIEJDUOOAFGN-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.72
Rot. Bonds7

About methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate

methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate (PubChem CID 67107512) has the molecular formula C21H20O7S and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
PubChem CID67107512
Molecular FormulaC21H20O7S
Molecular Weight416.45 g/mol
Exact Mass416.09
IUPAC Namemethyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2cccc(OC)c2)ccc(-c2ccoc2)c1OC
InChIInChI=1S/C21H20O7S/c1-25-16-5-4-6-17(11-16)29(23,24)13-15-7-8-18(14-9-10-28-12-14)20(26-2)19(15)21(22)27-3/h4-12H,13H2,1-3H3
InChIKeyYDHIEJDUOOAFGN-UHFFFAOYSA-N
XLogP3.72
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
CID 52913053
tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655478
2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655486
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
CID 52913531
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
CID 123656338
tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
CID 67108004
methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
CID 129084137
2-(furan-3-yl)-5-methoxybenzoic acid
CID 63948118
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
CID 86684730
methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
CID 66685680
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate (CID 67107512) is methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate is COC(=O)c1c(CS(=O)(=O)c2cccc(OC)c2)ccc(-c2ccoc2)c1OC.
What is the InChIKey of methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate?
The InChIKey is YDHIEJDUOOAFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7S/c1-25-16-5-4-6-17(11-16)29(23,24)13-15-7-8-18(14-9-10-28-12-14)20(26-2)19(15)21(22)27-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate?
methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate has a molecular weight of 416.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 67107512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).