2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid

C17H18O5S — CID 54481338

IUPAC2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(C(C)(OS(=O)(=O)c2ccccc2C)C(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-12-8-10-14(11-9-12)17(3,16(18)19)22-23(20,21)15-7-5-4-6-13(15)2/h4-11H,1-3H3,(H,18,19)
InChIKeyXPESFLGUUPAUSI-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.01
Rot. Bonds5

About 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid

2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid (PubChem CID 54481338) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid
PubChem CID54481338
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(C(C)(OS(=O)(=O)c2ccccc2C)C(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-12-8-10-14(11-9-12)17(3,16(18)19)22-23(20,21)15-7-5-4-6-13(15)2/h4-11H,1-3H3,(H,18,19)
InChIKeyXPESFLGUUPAUSI-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(2-methylphenyl)sulfonyloxypropanoic acid?
The IUPAC name of 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid (CID 54481338) is 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid is Cc1ccc(C(C)(OS(=O)(=O)c2ccccc2C)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid?
The InChIKey is XPESFLGUUPAUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-8-10-14(11-9-12)17(3,16(18)19)22-23(20,21)15-7-5-4-6-13(15)2/h4-11H,1-3H3,(H,18,19).
What are the key properties of 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid?
2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid has a molecular weight of 334.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(2-methylphenyl)sulfonyloxypropanoic acid is sourced from PubChem (CID 54481338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).