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

C13H12O4S — CID 55054224

IUPAC5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid
SMILESCc1ccccc1S(=O)Cc1cc(C(=O)O)co1
InChIInChI=1S/C13H12O4S/c1-9-4-2-3-5-12(9)18(16)8-11-6-10(7-17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyRIFKPICKHUIUOJ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.59
Rot. Bonds4

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

5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid (PubChem CID 55054224) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid
PubChem CID55054224
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid
SMILESCc1ccccc1S(=O)Cc1cc(C(=O)O)co1
InChIInChI=1S/C13H12O4S/c1-9-4-2-3-5-12(9)18(16)8-11-6-10(7-17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyRIFKPICKHUIUOJ-UHFFFAOYSA-N
XLogP2.59
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid (CID 55054224) is 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid is Cc1ccccc1S(=O)Cc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid?
The InChIKey is RIFKPICKHUIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-9-4-2-3-5-12(9)18(16)8-11-6-10(7-17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid?
5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 55054224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).