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

C20H24O8S — CID 11169347

IUPAC2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H24O8S/c1-20(2,19(21)22)27-17-9-5-15(6-10-17)25-13-4-14-26-16-7-11-18(12-8-16)28-29(3,23)24/h5-12H,4,13-14H2,1-3H3,(H,21,22)
InChIKeyGKUVOASACULIHI-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.11
Rot. Bonds11

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

2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid (PubChem CID 11169347) has the molecular formula C20H24O8S and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
PubChem CID11169347
Molecular FormulaC20H24O8S
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Name2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H24O8S/c1-20(2,19(21)22)27-17-9-5-15(6-10-17)25-13-4-14-26-16-7-11-18(12-8-16)28-29(3,23)24/h5-12H,4,13-14H2,1-3H3,(H,21,22)
InChIKeyGKUVOASACULIHI-UHFFFAOYSA-N
XLogP3.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-methyl-2-[4-(3-phenoxypropanoyl)phenoxy]propanoic acid
CID 54413560
(4-octoxyphenyl) methanesulfonate
CID 174582509
2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
CID 11386500
ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
CID 58816032
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
CID 131878857
CID 131878857

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid (CID 11169347) is 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid?
The InChIKey is GKUVOASACULIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8S/c1-20(2,19(21)22)27-17-9-5-15(6-10-17)25-13-4-14-26-16-7-11-18(12-8-16)28-29(3,23)24/h5-12H,4,13-14H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid has a molecular weight of 424.47 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11169347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).