2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid

C13H12O5S — CID 43477654

IUPAC2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2occc2C(=O)O)cc1
InChIInChI=1S/C13H12O5S/c1-9-2-4-10(5-3-9)19(16,17)8-12-11(13(14)15)6-7-18-12/h2-7H,8H2,1H3,(H,14,15)
InChIKeyYSJFQGQPWQWENY-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.26
Rot. Bonds4

About 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid

2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid (PubChem CID 43477654) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
PubChem CID43477654
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2occc2C(=O)O)cc1
InChIInChI=1S/C13H12O5S/c1-9-2-4-10(5-3-9)19(16,17)8-12-11(13(14)15)6-7-18-12/h2-7H,8H2,1H3,(H,14,15)
InChIKeyYSJFQGQPWQWENY-UHFFFAOYSA-N
XLogP2.26
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid (CID 43477654) is 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid is Cc1ccc(S(=O)(=O)Cc2occc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The InChIKey is YSJFQGQPWQWENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-9-2-4-10(5-3-9)19(16,17)8-12-11(13(14)15)6-7-18-12/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).