2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid

C16H22O6S — CID 66714043

IUPAC2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid
SMILESCc1ccc(S(=O)(=O)CCCCCC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O6S/c1-12-6-8-13(9-7-12)23(21,22)11-5-3-4-10-16(2,14(17)18)15(19)20/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQBFDFLUMUXBWJX-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.50
Rot. Bonds9

About 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid

2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid (PubChem CID 66714043) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid
PubChem CID66714043
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Name2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid
SMILESCc1ccc(S(=O)(=O)CCCCCC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O6S/c1-12-6-8-13(9-7-12)23(21,22)11-5-3-4-10-16(2,14(17)18)15(19)20/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQBFDFLUMUXBWJX-UHFFFAOYSA-N
XLogP2.50
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid (CID 66714043) is 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid is Cc1ccc(S(=O)(=O)CCCCCC(C)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid?
The InChIKey is QBFDFLUMUXBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-12-6-8-13(9-7-12)23(21,22)11-5-3-4-10-16(2,14(17)18)15(19)20/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid?
2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid has a molecular weight of 342.41 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioic acid is sourced from PubChem (CID 66714043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).