[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate

C17H16O5S — CID 141006111

IUPAC[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O5S/c1-12(2)11-17(19)22-14-5-9-16(10-6-14)23(20,21)15-7-3-13(18)4-8-15/h3-11,18H,1-2H3
InChIKeyPYBGYRBJPIMDJG-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.10
Rot. Bonds4

About [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate

[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate (PubChem CID 141006111) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
PubChem CID141006111
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O5S/c1-12(2)11-17(19)22-14-5-9-16(10-6-14)23(20,21)15-7-3-13(18)4-8-15/h3-11,18H,1-2H3
InChIKeyPYBGYRBJPIMDJG-UHFFFAOYSA-N
XLogP3.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate?
The IUPAC name of [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate (CID 141006111) is [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate?
The canonical SMILES for [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate?
The InChIKey is PYBGYRBJPIMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-12(2)11-17(19)22-14-5-9-16(10-6-14)23(20,21)15-7-3-13(18)4-8-15/h3-11,18H,1-2H3.
What are the key properties of [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate?
[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate has a molecular weight of 332.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 141006111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).