(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C23H18BrFO3S2 — CID 52948275

IUPAC(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18BrFO3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)30(27,28)15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyAPZXXIYYBFLEID-HYARGMPZSA-N
MW505.43 g/mol
LogP6.15
Rot. Bonds7

About (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52948275) has the molecular formula C23H18BrFO3S2 and a molecular weight of 505.43 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52948275
Molecular FormulaC23H18BrFO3S2
Molecular Weight505.43 g/mol
Exact Mass503.99
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18BrFO3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)30(27,28)15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyAPZXXIYYBFLEID-HYARGMPZSA-N
XLogP6.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52948275) is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is APZXXIYYBFLEID-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrFO3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)30(27,28)15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 505.43 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52948275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).