2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate

C15H11O5S- — CID 21087664

IUPAC2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H12O5S/c1-10(15(17)18)11-2-6-13(7-3-11)21(19,20)14-8-4-12(16)5-9-14/h2-9,16H,1H2,(H,17,18)/p-1
InChIKeyAZJFQYNHCOQRCU-UHFFFAOYSA-M
MW303.32 g/mol
LogP0.99
Rot. Bonds4

About 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate

2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate (PubChem CID 21087664) has the molecular formula C15H11O5S- and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate
PubChem CID21087664
Molecular FormulaC15H11O5S-
Molecular Weight303.32 g/mol
Exact Mass303.03
IUPAC Name2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate
SMILESC=C(C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H12O5S/c1-10(15(17)18)11-2-6-13(7-3-11)21(19,20)14-8-4-12(16)5-9-14/h2-9,16H,1H2,(H,17,18)/p-1
InChIKeyAZJFQYNHCOQRCU-UHFFFAOYSA-M
XLogP0.99
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate?
The IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate (CID 21087664) is 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate is C=C(C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate?
The InChIKey is AZJFQYNHCOQRCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O5S/c1-10(15(17)18)11-2-6-13(7-3-11)21(19,20)14-8-4-12(16)5-9-14/h2-9,16H,1H2,(H,17,18)/p-1.
What are the key properties of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate?
2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate has a molecular weight of 303.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]prop-2-enoate is sourced from PubChem (CID 21087664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).