2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid

C20H24O7S — CID 58857341

IUPAC2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(CCCOc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIInChI=1S/C20H24O7S/c1-20(2,19(21)22)26-18-8-4-6-15(14-18)7-5-13-25-16-9-11-17(12-10-16)27-28(3,23)24/h4,6,8-12,14H,5,7,13H2,1-3H3,(H,21,22)
InChIKeyHMRMUOBPRCUBNP-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.28
Rot. Bonds10

About 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid

2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid (PubChem CID 58857341) has the molecular formula C20H24O7S and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
PubChem CID58857341
Molecular FormulaC20H24O7S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(CCCOc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIInChI=1S/C20H24O7S/c1-20(2,19(21)22)26-18-8-4-6-15(14-18)7-5-13-25-16-9-11-17(12-10-16)27-28(3,23)24/h4,6,8-12,14H,5,7,13H2,1-3H3,(H,21,22)
InChIKeyHMRMUOBPRCUBNP-UHFFFAOYSA-N
XLogP3.28
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
CID 11386500
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
CID 20605201
2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid (CID 58857341) is 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid is CC(C)(Oc1cccc(CCCOc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid?
The InChIKey is HMRMUOBPRCUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S/c1-20(2,19(21)22)26-18-8-4-6-15(14-18)7-5-13-25-16-9-11-17(12-10-16)27-28(3,23)24/h4,6,8-12,14H,5,7,13H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid?
2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid has a molecular weight of 408.47 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid is sourced from PubChem (CID 58857341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).