4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate

C16H11O4S- — CID 67560077

IUPAC4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
SMILESO=C1OCC(c2ccc(S(=O)[O-])cc2)=C1c1ccccc1
InChIInChI=1S/C16H12O4S/c17-16-15(12-4-2-1-3-5-12)14(10-20-16)11-6-8-13(9-7-11)21(18)19/h1-9H,10H2,(H,18,19)/p-1
InChIKeyCOSFRSZLVGKSST-UHFFFAOYSA-M
MW299.33 g/mol
LogP2.39
Rot. Bonds3

About 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate

4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate (PubChem CID 67560077) has the molecular formula C16H11O4S- and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate.

Molecular Properties

Compound Name4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
PubChem CID67560077
Molecular FormulaC16H11O4S-
Molecular Weight299.33 g/mol
Exact Mass299.04
IUPAC Name4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
SMILESO=C1OCC(c2ccc(S(=O)[O-])cc2)=C1c1ccccc1
InChIInChI=1S/C16H12O4S/c17-16-15(12-4-2-1-3-5-12)14(10-20-16)11-6-8-13(9-7-11)21(18)19/h1-9H,10H2,(H,18,19)/p-1
InChIKeyCOSFRSZLVGKSST-UHFFFAOYSA-M
XLogP2.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate?
The IUPAC name of 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate (CID 67560077) is 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate.
What is the SMILES notation for 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate?
The canonical SMILES for 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate is O=C1OCC(c2ccc(S(=O)[O-])cc2)=C1c1ccccc1.
What is the InChIKey of 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate?
The InChIKey is COSFRSZLVGKSST-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O4S/c17-16-15(12-4-2-1-3-5-12)14(10-20-16)11-6-8-13(9-7-11)21(18)19/h1-9H,10H2,(H,18,19)/p-1.
What are the key properties of 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate?
4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate has a molecular weight of 299.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate is sourced from PubChem (CID 67560077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).