5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid

C14H14O5S — CID 3241507

IUPAC5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O5S/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyLAKIDDKKBBYVHO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.40
Rot. Bonds5

About 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid

5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid (PubChem CID 3241507) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid
PubChem CID3241507
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O5S/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyLAKIDDKKBBYVHO-UHFFFAOYSA-N
XLogP2.40
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid (CID 3241507) is 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid is Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is LAKIDDKKBBYVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-10-3-2-4-11(7-10)8-20(17,18)9-12-5-6-13(19-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid?
5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 3241507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).