5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid

C13H12O7S — CID 65293754

IUPAC5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H12O7S/c1-19-12(14)7-21(17,18)6-8-2-3-10-9(4-8)5-11(20-10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyACFLVWQWYSYSEW-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.22
Rot. Bonds5

About 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid

5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65293754) has the molecular formula C13H12O7S and a molecular weight of 312.30 g/mol. Its IUPAC name is 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID65293754
Molecular FormulaC13H12O7S
Molecular Weight312.30 g/mol
Exact Mass312.03
IUPAC Name5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H12O7S/c1-19-12(14)7-21(17,18)6-8-2-3-10-9(4-8)5-11(20-10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyACFLVWQWYSYSEW-UHFFFAOYSA-N
XLogP1.22
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate
CID 79972161
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
CID 113335433
methyl 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate
CID 120639109
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid (CID 65293754) is 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid is COC(=O)CS(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ACFLVWQWYSYSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7S/c1-19-12(14)7-21(17,18)6-8-2-3-10-9(4-8)5-11(20-10)13(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid?
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).