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

C13H14O5S — CID 65293801

IUPAC5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H14O5S/c1-8(2)19(16,17)7-9-3-4-11-10(5-9)6-12(18-11)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyDZVVEESHQWWOIJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.45
Rot. Bonds4

About 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid

5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 65293801) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID65293801
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H14O5S/c1-8(2)19(16,17)7-9-3-4-11-10(5-9)6-12(18-11)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyDZVVEESHQWWOIJ-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

5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
CID 117221683
5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 107753157
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
CID 89093866
CID 89093866
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid (CID 65293801) is 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid is CC(C)S(=O)(=O)Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is DZVVEESHQWWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-8(2)19(16,17)7-9-3-4-11-10(5-9)6-12(18-11)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid?
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-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 5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).