3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid

C21H26O6S — CID 150637391

IUPAC3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
SMILESCC(C)C(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C21H26O6S/c1-15(2)20(21(22)23)14-17-6-8-18(9-7-17)26-13-12-16-4-10-19(11-5-16)27-28(3,24)25/h4-11,15,20H,12-14H2,1-3H3,(H,22,23)
InChIKeyIZEFQFVGRZKXQK-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.55
Rot. Bonds10

About 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid

3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 150637391) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
PubChem CID150637391
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
SMILESCC(C)C(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C21H26O6S/c1-15(2)20(21(22)23)14-17-6-8-18(9-7-17)26-13-12-16-4-10-19(11-5-16)27-28(3,24)25/h4-11,15,20H,12-14H2,1-3H3,(H,22,23)
InChIKeyIZEFQFVGRZKXQK-UHFFFAOYSA-N
XLogP3.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411
prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 87500760
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
CID 87893615
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
CID 11386500
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid (CID 150637391) is 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid is CC(C)C(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is IZEFQFVGRZKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-15(2)20(21(22)23)14-17-6-8-18(9-7-17)26-13-12-16-4-10-19(11-5-16)27-28(3,24)25/h4-11,15,20H,12-14H2,1-3H3,(H,22,23).
What are the key properties of 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid?
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 150637391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).