(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal

C17H16O4S — CID 142240583

IUPAC(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal
SMILESCS(=O)(=O)c1ccc(/C(CO)=C(/C=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-22(20,21)15-9-7-14(8-10-15)17(12-19)16(11-18)13-5-3-2-4-6-13/h2-11,19H,12H2,1H3/b17-16-
InChIKeyFGFPNVBQMCVLAH-MSUUIHNZSA-N
MW316.38 g/mol
LogP2.19
Rot. Bonds5

About (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal

(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal (PubChem CID 142240583) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal
PubChem CID142240583
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal
SMILESCS(=O)(=O)c1ccc(/C(CO)=C(/C=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-22(20,21)15-9-7-14(8-10-15)17(12-19)16(11-18)13-5-3-2-4-6-13/h2-11,19H,12H2,1H3/b17-16-
InChIKeyFGFPNVBQMCVLAH-MSUUIHNZSA-N
XLogP2.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal?
The IUPAC name of (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal (CID 142240583) is (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal.
What is the SMILES notation for (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal?
The canonical SMILES for (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal is CS(=O)(=O)c1ccc(/C(CO)=C(/C=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal?
The InChIKey is FGFPNVBQMCVLAH-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H16O4S/c1-22(20,21)15-9-7-14(8-10-15)17(12-19)16(11-18)13-5-3-2-4-6-13/h2-11,19H,12H2,1H3/b17-16-.
What are the key properties of (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal?
(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal has a molecular weight of 316.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal is sourced from PubChem (CID 142240583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).