(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid

C16H16O5S — CID 175062561

IUPAC(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@](C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(19,20)21-16(2,15(17)18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18)/t16-/m1/s1
InChIKeyVQECZFKQCNCBCJ-MRXNPFEDSA-N
MW320.37 g/mol
LogP2.70
Rot. Bonds5

About (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid

(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid (PubChem CID 175062561) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid
PubChem CID175062561
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@](C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(19,20)21-16(2,15(17)18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18)/t16-/m1/s1
InChIKeyVQECZFKQCNCBCJ-MRXNPFEDSA-N
XLogP2.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.70
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 (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid (CID 175062561) is (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid is Cc1ccc(S(=O)(=O)O[C@@](C)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid?
The InChIKey is VQECZFKQCNCBCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(19,20)21-16(2,15(17)18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid?
(2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfonyloxy-2-phenylpropanoic acid is sourced from PubChem (CID 175062561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).