2-(benzylsulfonylmethyl)furan-3-carboxylic acid

C13H12O5S — CID 43477672

IUPAC2-(benzylsulfonylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H12O5S/c14-13(15)11-6-7-18-12(11)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyGRIPIQGTFOYCHL-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.09
Rot. Bonds5

About 2-(benzylsulfonylmethyl)furan-3-carboxylic acid

2-(benzylsulfonylmethyl)furan-3-carboxylic acid (PubChem CID 43477672) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)furan-3-carboxylic acid
PubChem CID43477672
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name2-(benzylsulfonylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H12O5S/c14-13(15)11-6-7-18-12(11)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyGRIPIQGTFOYCHL-UHFFFAOYSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid
CID 43477675
2-(phenylmethoxymethyl)furan-3-carboxylic acid
CID 43477489
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2-(oxolan-2-ylmethylsulfonylmethyl)furan-3-carboxylic acid
CID 106493679
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103251231
2-butylfuran-3-carboxylic acid
CID 10678677
4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974078
2-benzylsulfonylbenzoic acid
CID 561426
2-[[benzyl(methyl)amino]methyl]furan-3-carbohydrazide
CID 63568687
2-[[(E)-3-phenylprop-2-enoxy]methyl]furan-3-carboxylic acid
CID 43477539
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(benzylsulfonylmethyl)furan-3-carboxylic acid (CID 43477672) is 2-(benzylsulfonylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(benzylsulfonylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(benzylsulfonylmethyl)furan-3-carboxylic acid is O=C(O)c1ccoc1CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonylmethyl)furan-3-carboxylic acid?
The InChIKey is GRIPIQGTFOYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-13(15)11-6-7-18-12(11)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15).
What are the key properties of 2-(benzylsulfonylmethyl)furan-3-carboxylic acid?
2-(benzylsulfonylmethyl)furan-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43477672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).