5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid

C11H14O7S — CID 82182720

IUPAC5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O7S/c12-10(13)3-1-2-6-19(16,17)7-8-4-5-9(18-8)11(14)15/h4-5H,1-3,6-7H2,(H,12,13)(H,14,15)
InChIKeyCRSJHTDXEXRGNH-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.15
Rot. Bonds8

About 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid

5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid (PubChem CID 82182720) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
PubChem CID82182720
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O7S/c12-10(13)3-1-2-6-19(16,17)7-8-4-5-9(18-8)11(14)15/h4-5H,1-3,6-7H2,(H,12,13)(H,14,15)
InChIKeyCRSJHTDXEXRGNH-UHFFFAOYSA-N
XLogP1.15
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid (CID 82182720) is 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid is O=C(O)CCCCS(=O)(=O)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is CRSJHTDXEXRGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7S/c12-10(13)3-1-2-6-19(16,17)7-8-4-5-9(18-8)11(14)15/h4-5H,1-3,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid?
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 82182720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).