(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid

C13H18O5S — CID 87372485

IUPAC(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O5S/c1-3-4-5-12(13(14)15)18-19(16,17)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyNDMVYQTWJYGWPT-GFCCVEGCSA-N
MW286.35 g/mol
LogP2.34
Rot. Bonds7

About (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid

(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid (PubChem CID 87372485) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
PubChem CID87372485
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18O5S/c1-3-4-5-12(13(14)15)18-19(16,17)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyNDMVYQTWJYGWPT-GFCCVEGCSA-N
XLogP2.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.34
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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Related Compounds

[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid (CID 87372485) is (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid is CCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid?
The InChIKey is NDMVYQTWJYGWPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-4-5-12(13(14)15)18-19(16,17)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid?
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid has a molecular weight of 286.35 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid is sourced from PubChem (CID 87372485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).