5-(benzenesulfonylmethyl)furan-2-carboxylic acid

C12H10O5S — CID 4962124

IUPAC5-(benzenesulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyJAYCQRGXFORAAZ-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.95
Rot. Bonds4

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

5-(benzenesulfonylmethyl)furan-2-carboxylic acid (PubChem CID 4962124) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)furan-2-carboxylic acid
PubChem CID4962124
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name5-(benzenesulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyJAYCQRGXFORAAZ-UHFFFAOYSA-N
XLogP1.95
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(benzenesulfonylmethyl)furan-2-carboxylic acid (CID 4962124) is 5-(benzenesulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(benzenesulfonylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 5-(benzenesulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is JAYCQRGXFORAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14).
What are the key properties of 5-(benzenesulfonylmethyl)furan-2-carboxylic acid?
5-(benzenesulfonylmethyl)furan-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 4962124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).