2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid

C12H16O6S — CID 87488256

IUPAC2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
SMILESCS(=O)(=O)OCCCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C12H16O6S/c1-19(15,16)18-7-3-5-10-4-2-6-11(8-10)17-9-12(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,14)
InChIKeyRTJRBTYQDHXJRY-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.06
Rot. Bonds8

About 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid

2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid (PubChem CID 87488256) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
PubChem CID87488256
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
SMILESCS(=O)(=O)OCCCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C12H16O6S/c1-19(15,16)18-7-3-5-10-4-2-6-11(8-10)17-9-12(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,14)
InChIKeyRTJRBTYQDHXJRY-UHFFFAOYSA-N
XLogP1.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.06
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

(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid (CID 87488256) is 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid is CS(=O)(=O)OCCCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid?
The InChIKey is RTJRBTYQDHXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-19(15,16)18-7-3-5-10-4-2-6-11(8-10)17-9-12(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,14).
What are the key properties of 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid?
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid has a molecular weight of 288.32 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid is sourced from PubChem (CID 87488256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).