5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid

C19H24O7S — CID 165038590

IUPAC5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid
SMILESCc1ccc(C(=O)CCCCCCCCC(=O)c2ccc(S(=O)(=O)O)o2)o1
InChIInChI=1S/C19H24O7S/c1-14-10-11-17(25-14)15(20)8-6-4-2-3-5-7-9-16(21)18-12-13-19(26-18)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24)
InChIKeyIBFDGDDBJCABQD-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.61
Rot. Bonds12

About 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid

5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid (PubChem CID 165038590) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid
PubChem CID165038590
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid
SMILESCc1ccc(C(=O)CCCCCCCCC(=O)c2ccc(S(=O)(=O)O)o2)o1
InChIInChI=1S/C19H24O7S/c1-14-10-11-17(25-14)15(20)8-6-4-2-3-5-7-9-16(21)18-12-13-19(26-18)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24)
InChIKeyIBFDGDDBJCABQD-UHFFFAOYSA-N
XLogP4.61
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid?
The IUPAC name of 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid (CID 165038590) is 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid is Cc1ccc(C(=O)CCCCCCCCC(=O)c2ccc(S(=O)(=O)O)o2)o1.
What is the InChIKey of 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid?
The InChIKey is IBFDGDDBJCABQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7S/c1-14-10-11-17(25-14)15(20)8-6-4-2-3-5-7-9-16(21)18-12-13-19(26-18)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24).
What are the key properties of 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid?
5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid has a molecular weight of 396.46 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(5-methylfuran-2-yl)-10-oxodecanoyl]furan-2-sulfonic acid is sourced from PubChem (CID 165038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).