2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid

C18H16O7S — CID 66755913

IUPAC2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
SMILESCOCc1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2o1
InChIInChI=1S/C18H16O7S/c1-23-10-13-9-15-16(7-11(18(19)20)8-17(15)25-13)24-12-3-5-14(6-4-12)26(2,21)22/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFKVMIKRLVDEWSV-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.47
Rot. Bonds6

About 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid

2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid (PubChem CID 66755913) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
PubChem CID66755913
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Name2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
SMILESCOCc1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2o1
InChIInChI=1S/C18H16O7S/c1-23-10-13-9-15-16(7-11(18(19)20)8-17(15)25-13)24-12-3-5-14(6-4-12)26(2,21)22/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyFKVMIKRLVDEWSV-UHFFFAOYSA-N
XLogP3.47
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid (CID 66755913) is 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid is COCc1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2o1.
What is the InChIKey of 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
The InChIKey is FKVMIKRLVDEWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-23-10-13-9-15-16(7-11(18(19)20)8-17(15)25-13)24-12-3-5-14(6-4-12)26(2,21)22/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid?
2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 66755913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).