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

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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).