2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid

C13H14O5S — CID 55054104

IUPAC2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C13H14O5S/c1-8(2)19(16,17)7-11-12(13(14)15)9-5-3-4-6-10(9)18-11/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyDBIXZQPIEQBBNM-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.45
Rot. Bonds4

About 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid

2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid (PubChem CID 55054104) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
PubChem CID55054104
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C13H14O5S/c1-8(2)19(16,17)7-11-12(13(14)15)9-5-3-4-6-10(9)18-11/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyDBIXZQPIEQBBNM-UHFFFAOYSA-N
XLogP2.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 107753324
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62275310
2-(2-propan-2-yloxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62273945
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid (CID 55054104) is 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid is CC(C)S(=O)(=O)Cc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is DBIXZQPIEQBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-8(2)19(16,17)7-11-12(13(14)15)9-5-3-4-6-10(9)18-11/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid?
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 55054104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).