5-(benzylsulfonylmethyl)furan-2-carboxylic acid

C13H12O5S — CID 737811

IUPAC5-(benzylsulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C13H12O5S/c14-13(15)12-7-6-11(18-12)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyGWWKGHAUSZQDIX-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.09
Rot. Bonds5

About 5-(benzylsulfonylmethyl)furan-2-carboxylic acid

5-(benzylsulfonylmethyl)furan-2-carboxylic acid (PubChem CID 737811) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-(benzylsulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfonylmethyl)furan-2-carboxylic acid
PubChem CID737811
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name5-(benzylsulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C13H12O5S/c14-13(15)12-7-6-11(18-12)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
InChIKeyGWWKGHAUSZQDIX-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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Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(benzylsulfonylmethyl)furan-2-carboxylic acid (CID 737811) is 5-(benzylsulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(benzylsulfonylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1.
What is the InChIKey of 5-(benzylsulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is GWWKGHAUSZQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-13(15)12-7-6-11(18-12)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 5-(benzylsulfonylmethyl)furan-2-carboxylic acid?
5-(benzylsulfonylmethyl)furan-2-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 5-(benzylsulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 737811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).