[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate

C17H18O5S — CID 14010418

IUPAC[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-17(2,3)16(19)22-13-6-10-15(11-7-13)23(20,21)14-8-4-12(18)5-9-14/h4-11,18H,1-3H3
InChIKeyGEJQIVARAAKSJG-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.18
Rot. Bonds3

About [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate

[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate (PubChem CID 14010418) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate
PubChem CID14010418
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-17(2,3)16(19)22-13-6-10-15(11-7-13)23(20,21)14-8-4-12(18)5-9-14/h4-11,18H,1-3H3
InChIKeyGEJQIVARAAKSJG-UHFFFAOYSA-N
XLogP3.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate (CID 14010418) is [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate?
The InChIKey is GEJQIVARAAKSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-17(2,3)16(19)22-13-6-10-15(11-7-13)23(20,21)14-8-4-12(18)5-9-14/h4-11,18H,1-3H3.
What are the key properties of [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate?
[4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate has a molecular weight of 334.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)sulfonylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14010418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).