2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid

C15H11ClO4S — CID 140526078

IUPAC2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid
SMILESCSC(Oc1cccc2oc3ccc(Cl)cc3c12)C(=O)O
InChIInChI=1S/C15H11ClO4S/c1-21-15(14(17)18)20-12-4-2-3-11-13(12)9-7-8(16)5-6-10(9)19-11/h2-7,15H,1H3,(H,17,18)
InChIKeyDQBAKFSHPLPUHS-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.39
Rot. Bonds4

About 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid

2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid (PubChem CID 140526078) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid
PubChem CID140526078
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid
SMILESCSC(Oc1cccc2oc3ccc(Cl)cc3c12)C(=O)O
InChIInChI=1S/C15H11ClO4S/c1-21-15(14(17)18)20-12-4-2-3-11-13(12)9-7-8(16)5-6-10(9)19-11/h2-7,15H,1H3,(H,17,18)
InChIKeyDQBAKFSHPLPUHS-UHFFFAOYSA-N
XLogP4.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid?
The IUPAC name of 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid (CID 140526078) is 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid?
The canonical SMILES for 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid is CSC(Oc1cccc2oc3ccc(Cl)cc3c12)C(=O)O.
What is the InChIKey of 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid?
The InChIKey is DQBAKFSHPLPUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c1-21-15(14(17)18)20-12-4-2-3-11-13(12)9-7-8(16)5-6-10(9)19-11/h2-7,15H,1H3,(H,17,18).
What are the key properties of 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid?
2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid has a molecular weight of 322.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid is sourced from PubChem (CID 140526078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).