2-(4-methylphenyl)sulfonyloxybutanedioic acid

C11H12O7S — CID 18966897

IUPAC2-(4-methylphenyl)sulfonyloxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H12O7S/c1-7-2-4-8(5-3-7)19(16,17)18-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeyZQQPVNMCWWMFSJ-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.63
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyloxybutanedioic acid

2-(4-methylphenyl)sulfonyloxybutanedioic acid (PubChem CID 18966897) has the molecular formula C11H12O7S and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxybutanedioic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxybutanedioic acid
PubChem CID18966897
Molecular FormulaC11H12O7S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Name2-(4-methylphenyl)sulfonyloxybutanedioic acid
SMILESCc1ccc(S(=O)(=O)OC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H12O7S/c1-7-2-4-8(5-3-7)19(16,17)18-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeyZQQPVNMCWWMFSJ-UHFFFAOYSA-N
XLogP0.63
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyloxybutanedioic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxybutanedioic acid (CID 18966897) is 2-(4-methylphenyl)sulfonyloxybutanedioic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxybutanedioic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxybutanedioic acid is Cc1ccc(S(=O)(=O)OC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxybutanedioic acid?
The InChIKey is ZQQPVNMCWWMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7S/c1-7-2-4-8(5-3-7)19(16,17)18-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-methylphenyl)sulfonyloxybutanedioic acid?
2-(4-methylphenyl)sulfonyloxybutanedioic acid has a molecular weight of 288.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxybutanedioic acid is sourced from PubChem (CID 18966897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).