2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid

C26H28O6S2 — CID 11386500

IUPAC2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
SMILESCC(C)(Sc1ccc(OCCCc2ccc(-c3ccc(OS(C)(=O)=O)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O6S2/c1-26(2,25(27)28)33-24-16-14-22(15-17-24)31-18-4-5-19-6-8-20(9-7-19)21-10-12-23(13-11-21)32-34(3,29)30/h6-17H,4-5,18H2,1-3H3,(H,27,28)
InChIKeyWXEJZVDHCFYXDI-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.66
Rot. Bonds11

About 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid (PubChem CID 11386500) has the molecular formula C26H28O6S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
PubChem CID11386500
Molecular FormulaC26H28O6S2
Molecular Weight500.64 g/mol
Exact Mass500.13
IUPAC Name2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid
SMILESCC(C)(Sc1ccc(OCCCc2ccc(-c3ccc(OS(C)(=O)=O)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O6S2/c1-26(2,25(27)28)33-24-16-14-22(15-17-24)31-18-4-5-19-6-8-20(9-7-19)21-10-12-23(13-11-21)32-34(3,29)30/h6-17H,4-5,18H2,1-3H3,(H,27,28)
InChIKeyWXEJZVDHCFYXDI-UHFFFAOYSA-N
XLogP5.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.66
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-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
(4-octoxyphenyl) methanesulfonate
CID 174582509
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid (CID 11386500) is 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid is CC(C)(Sc1ccc(OCCCc2ccc(-c3ccc(OS(C)(=O)=O)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid?
The InChIKey is WXEJZVDHCFYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6S2/c1-26(2,25(27)28)33-24-16-14-22(15-17-24)31-18-4-5-19-6-8-20(9-7-19)21-10-12-23(13-11-21)32-34(3,29)30/h6-17H,4-5,18H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[4-(4-methylsulfonyloxyphenyl)phenyl]propoxy]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 11386500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).