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

C16H12O4S — CID 65295655

IUPAC5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CS(=O)c3ccccc3)ccc2o1
InChIInChI=1S/C16H12O4S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-21(19)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
InChIKeyYWKLLNQCIDXUCH-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.44
Rot. Bonds4

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

5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 65295655) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID65295655
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CS(=O)c3ccccc3)ccc2o1
InChIInChI=1S/C16H12O4S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-21(19)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
InChIKeyYWKLLNQCIDXUCH-UHFFFAOYSA-N
XLogP3.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 107753157
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293795
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
CID 89093866
CID 89093866
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295301
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid (CID 65295655) is 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CS(=O)c3ccccc3)ccc2o1.
What is the InChIKey of 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is YWKLLNQCIDXUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-21(19)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18).
What are the key properties of 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid?
5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).