2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid

C16H16O5S — CID 23034514

IUPAC2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)
InChIKeyFAHVECONYHJUHA-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid

2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid (PubChem CID 23034514) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
PubChem CID23034514
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)
InChIKeyFAHVECONYHJUHA-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid (CID 23034514) is 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)Oc2ccc(C(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The InChIKey is FAHVECONYHJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-11-3-9-15(10-4-11)22(19,20)21-14-7-5-13(6-8-14)12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid?
2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 23034514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).