2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid

C17H14O5S — CID 6484084

IUPAC2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2oc(CS(=O)c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C17H14O5S/c1-21-11-7-8-14-13(9-11)16(17(18)19)15(22-14)10-23(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyXJQMCXGODQFRFN-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.45
Rot. Bonds5

About 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid

2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid (PubChem CID 6484084) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid
PubChem CID6484084
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2oc(CS(=O)c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C17H14O5S/c1-21-11-7-8-14-13(9-11)16(17(18)19)15(22-14)10-23(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyXJQMCXGODQFRFN-UHFFFAOYSA-N
XLogP3.45
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid (CID 6484084) is 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid is COc1ccc2oc(CS(=O)c3ccccc3)c(C(=O)O)c2c1.
What is the InChIKey of 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
The InChIKey is XJQMCXGODQFRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-21-11-7-8-14-13(9-11)16(17(18)19)15(22-14)10-23(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid?
2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-5-methoxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 6484084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).