methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate

C20H16O7S — CID 86684730

IUPACmethyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2C=O)c1O
InChIInChI=1S/C20H16O7S/c1-26-20(23)18-13(12-28(24,25)14-5-3-2-4-6-14)7-8-16(19(18)22)15-9-10-27-17(15)11-21/h2-11,22H,12H2,1H3
InChIKeyKAIKFLWZNHOATL-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.23
Rot. Bonds6

About methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate

methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate (PubChem CID 86684730) has the molecular formula C20H16O7S and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
PubChem CID86684730
Molecular FormulaC20H16O7S
Molecular Weight400.41 g/mol
Exact Mass400.06
IUPAC Namemethyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2C=O)c1O
InChIInChI=1S/C20H16O7S/c1-26-20(23)18-13(12-28(24,25)14-5-3-2-4-6-14)7-8-16(19(18)22)15-9-10-27-17(15)11-21/h2-11,22H,12H2,1H3
InChIKeyKAIKFLWZNHOATL-UHFFFAOYSA-N
XLogP3.23
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate?
The IUPAC name of methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate (CID 86684730) is methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate?
The canonical SMILES for methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate is COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2C=O)c1O.
What is the InChIKey of methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate?
The InChIKey is KAIKFLWZNHOATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7S/c1-26-20(23)18-13(12-28(24,25)14-5-3-2-4-6-14)7-8-16(19(18)22)15-9-10-27-17(15)11-21/h2-11,22H,12H2,1H3.
What are the key properties of methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate?
methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate has a molecular weight of 400.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate is sourced from PubChem (CID 86684730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).