[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate

C22H26O6S — CID 14010416

IUPAC[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3
InChIKeyDYVPPEBHFAGTDY-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.42
Rot. Bonds4

About [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate

[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate (PubChem CID 14010416) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate
PubChem CID14010416
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3
InChIKeyDYVPPEBHFAGTDY-UHFFFAOYSA-N
XLogP4.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate (CID 14010416) is [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate?
The InChIKey is DYVPPEBHFAGTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3.
What are the key properties of [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate?
[4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate has a molecular weight of 418.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14010416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).