methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate

C23H22O6S — CID 87298251

IUPACmethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
SMILESCOC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22O6S/c1-17-11-13-21(14-12-17)30(25,26)29-20-10-6-9-19(15-20)22(23(24)27-2)28-16-18-7-4-3-5-8-18/h3-15,22H,16H2,1-2H3
InChIKeyCPRLPUPTMYMSKX-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.19
Rot. Bonds8

About methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate

methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate (PubChem CID 87298251) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
PubChem CID87298251
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Namemethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
SMILESCOC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H22O6S/c1-17-11-13-21(14-12-17)30(25,26)29-20-10-6-9-19(15-20)22(23(24)27-2)28-16-18-7-4-3-5-8-18/h3-15,22H,16H2,1-2H3
InChIKeyCPRLPUPTMYMSKX-UHFFFAOYSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate (CID 87298251) is methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate is COC(=O)C(OCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate?
The InChIKey is CPRLPUPTMYMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-17-11-13-21(14-12-17)30(25,26)29-20-10-6-9-19(15-20)22(23(24)27-2)28-16-18-7-4-3-5-8-18/h3-15,22H,16H2,1-2H3.
What are the key properties of methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate?
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate has a molecular weight of 426.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate is sourced from PubChem (CID 87298251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).