(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid

C13H18O6S — CID 87488117

IUPAC(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(CCCOS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H18O6S/c1-10(13(14)15)19-12-7-3-5-11(9-12)6-4-8-18-20(2,16)17/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyWTMFUGUYHDGOKT-SNVBAGLBSA-N
MW302.35 g/mol
LogP1.45
Rot. Bonds8

About (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid

(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid (PubChem CID 87488117) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
PubChem CID87488117
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(CCCOS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H18O6S/c1-10(13(14)15)19-12-7-3-5-11(9-12)6-4-8-18-20(2,16)17/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyWTMFUGUYHDGOKT-SNVBAGLBSA-N
XLogP1.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
CID 68980712
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid (CID 87488117) is (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid is C[C@@H](Oc1cccc(CCCOS(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid?
The InChIKey is WTMFUGUYHDGOKT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O6S/c1-10(13(14)15)19-12-7-3-5-11(9-12)6-4-8-18-20(2,16)17/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid?
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid is sourced from PubChem (CID 87488117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).