3-(4-methylphenyl)sulfonyloxypropanoic acid

C10H12O5S — CID 19834041

IUPAC3-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)OCCC(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyOAFZALAYILWWIE-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.18
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyloxypropanoic acid

3-(4-methylphenyl)sulfonyloxypropanoic acid (PubChem CID 19834041) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyloxypropanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyloxypropanoic acid
PubChem CID19834041
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)OCCC(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyOAFZALAYILWWIE-UHFFFAOYSA-N
XLogP1.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.18
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 3-(4-methylphenyl)sulfonyloxypropanoic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyloxypropanoic acid (CID 19834041) is 3-(4-methylphenyl)sulfonyloxypropanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyloxypropanoic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyloxypropanoic acid is Cc1ccc(S(=O)(=O)OCCC(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyloxypropanoic acid?
The InChIKey is OAFZALAYILWWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylphenyl)sulfonyloxypropanoic acid?
3-(4-methylphenyl)sulfonyloxypropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyloxypropanoic acid is sourced from PubChem (CID 19834041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).