5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid

C12H10O7S — CID 158584989

IUPAC5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid
SMILESCc1ccc(C(=O)CC(=O)c2ccc(S(=O)(=O)O)o2)o1
InChIInChI=1S/C12H10O7S/c1-7-2-3-10(18-7)8(13)6-9(14)11-4-5-12(19-11)20(15,16)17/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyLBXFXXJDTHFTNW-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.88
Rot. Bonds5

About 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid

5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid (PubChem CID 158584989) has the molecular formula C12H10O7S and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid
PubChem CID158584989
Molecular FormulaC12H10O7S
Molecular Weight298.27 g/mol
Exact Mass298.01
IUPAC Name5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid
SMILESCc1ccc(C(=O)CC(=O)c2ccc(S(=O)(=O)O)o2)o1
InChIInChI=1S/C12H10O7S/c1-7-2-3-10(18-7)8(13)6-9(14)11-4-5-12(19-11)20(15,16)17/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyLBXFXXJDTHFTNW-UHFFFAOYSA-N
XLogP1.88
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid
CID 165038590
3-chloro-1-(5-methylfuran-2-yl)propan-1-one
CID 116917885
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
CID 102801723
1-(5-methylfuran-2-yl)-2-phenylethanone
CID 4610358
1,5-bis(5-methylfuran-2-yl)pentane-1,5-dione;ethane
CID 144689486
1-(5-methylfuran-2-yl)-3-phenylpropan-1-one
CID 71336730
N-hydroxy-5-methylfuran-2-sulfonamide
CID 76685198
2-(4-ethylphenyl)-1-(5-methylfuran-2-yl)ethanone
CID 114963390
3-amino-3-methyl-1-(5-methylfuran-2-yl)butan-1-one
CID 116915783
1-(5-methylfuran-2-yl)-2-naphthalen-1-ylethanone
CID 61054883
5-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 3644011
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid?
The IUPAC name of 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid (CID 158584989) is 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid is Cc1ccc(C(=O)CC(=O)c2ccc(S(=O)(=O)O)o2)o1.
What is the InChIKey of 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid?
The InChIKey is LBXFXXJDTHFTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S/c1-7-2-3-10(18-7)8(13)6-9(14)11-4-5-12(19-11)20(15,16)17/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid?
5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid has a molecular weight of 298.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid is sourced from PubChem (CID 158584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).