(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one

C22H17FO3S — CID 57393372

IUPAC(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17FO3S/c23-20-13-11-17(12-14-20)15-21(22(24)19-9-5-2-6-10-19)27(25,26)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15-
InChIKeyJGUYRTGCJVRFHE-QNGOZBTKSA-N
MW380.44 g/mol
LogP4.66
Rot. Bonds6

About (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one

(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one (PubChem CID 57393372) has the molecular formula C22H17FO3S and a molecular weight of 380.44 g/mol. Its IUPAC name is (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
PubChem CID57393372
Molecular FormulaC22H17FO3S
Molecular Weight380.44 g/mol
Exact Mass380.09
IUPAC Name(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17FO3S/c23-20-13-11-17(12-14-20)15-21(22(24)19-9-5-2-6-10-19)27(25,26)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15-
InChIKeyJGUYRTGCJVRFHE-QNGOZBTKSA-N
XLogP4.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one (CID 57393372) is (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one is O=C(/C(=C/c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is JGUYRTGCJVRFHE-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H17FO3S/c23-20-13-11-17(12-14-20)15-21(22(24)19-9-5-2-6-10-19)27(25,26)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15-.
What are the key properties of (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one?
(Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 380.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).