4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid

C15H14O5S — CID 877406

IUPAC4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1CSc1ccccc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-8-11(13(15(18)19)9(2)20-8)7-21-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVMZYJBSVMHXXNH-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.59
Rot. Bonds5

About 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid

4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 877406) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID877406
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1CSc1ccccc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-8-11(13(15(18)19)9(2)20-8)7-21-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVMZYJBSVMHXXNH-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid (CID 877406) is 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(C(=O)O)c1CSc1ccccc1C(=O)O.
What is the InChIKey of 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is VMZYJBSVMHXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-8-11(13(15(18)19)9(2)20-8)7-21-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 877406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).