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

C14H14O5S — CID 43153115

IUPAC3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccoc2C(=O)O)cc1C
InChIInChI=1S/C14H14O5S/c1-9-3-4-12(7-10(9)2)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyPHAHJESDIJLEGL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.57
Rot. Bonds4

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

3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 43153115) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
PubChem CID43153115
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccoc2C(=O)O)cc1C
InChIInChI=1S/C14H14O5S/c1-9-3-4-12(7-10(9)2)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyPHAHJESDIJLEGL-UHFFFAOYSA-N
XLogP2.57
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 60872303
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
3-(benzenesulfonylmethyl)-N-[1-(2,5-dimethylphenyl)ethyl]furan-2-carboxamide
CID 43054440
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
3-(benzenesulfonylmethyl)-N-methyl-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 51283759
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
CID 36711218
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
1-(3-bromofuran-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 63943802
3-(benzenesulfonylmethyl)-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 46665187
3-(benzenesulfonylmethyl)-N-(4-methylcyclohexyl)furan-2-carboxamide
CID 51283733
3-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]furan-2-carboxylic acid
CID 107736634
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid (CID 43153115) is 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid is Cc1ccc(S(=O)(=O)Cc2ccoc2C(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is PHAHJESDIJLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-9-3-4-12(7-10(9)2)20(17,18)8-11-5-6-19-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid?
3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43153115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).