(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one

C22H16ClFO3S — CID 57391632

IUPAC(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFO3S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(24)13-7-16)28(26,27)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyVRMBHRDMKQRGGU-KGENOOAVSA-N
MW414.89 g/mol
LogP5.32
Rot. Bonds6

About (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 57391632) has the molecular formula C22H16ClFO3S and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID57391632
Molecular FormulaC22H16ClFO3S
Molecular Weight414.89 g/mol
Exact Mass414.05
IUPAC Name(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFO3S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(24)13-7-16)28(26,27)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyVRMBHRDMKQRGGU-KGENOOAVSA-N
XLogP5.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.32
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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Related Compounds

(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 68539814
3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68942058
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 68543701
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52944627
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 57391632) is (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is VRMBHRDMKQRGGU-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16ClFO3S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(24)13-7-16)28(26,27)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+.
What are the key properties of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 414.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 57391632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).