5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid

C15H20O6S — CID 174538474

IUPAC5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
SMILESCCCC(CCC(=O)OS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20O6S/c1-3-4-12(15(17)18)7-10-14(16)21-22(19,20)13-8-5-11(2)6-9-13/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,17,18)
InChIKeyMTUFHPYDIIEULR-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.51
Rot. Bonds8

About 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid

5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid (PubChem CID 174538474) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
PubChem CID174538474
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
SMILESCCCC(CCC(=O)OS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20O6S/c1-3-4-12(15(17)18)7-10-14(16)21-22(19,20)13-8-5-11(2)6-9-13/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,17,18)
InChIKeyMTUFHPYDIIEULR-UHFFFAOYSA-N
XLogP2.51
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
benzenesulfonyl docosanoate
CID 140514307
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid?
The IUPAC name of 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid (CID 174538474) is 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid?
The canonical SMILES for 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid is CCCC(CCC(=O)OS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid?
The InChIKey is MTUFHPYDIIEULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-3-4-12(15(17)18)7-10-14(16)21-22(19,20)13-8-5-11(2)6-9-13/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,17,18).
What are the key properties of 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid?
5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid is sourced from PubChem (CID 174538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).