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

C22H16BrFO3S — CID 57402080

IUPAC(E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrFO3S/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+
InChIKeyDGAKLPRYVQXBOS-KGENOOAVSA-N
MW459.34 g/mol
LogP5.43
Rot. Bonds6

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

(E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 57402080) has the molecular formula C22H16BrFO3S and a molecular weight of 459.34 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID57402080
Molecular FormulaC22H16BrFO3S
Molecular Weight459.34 g/mol
Exact Mass458.00
IUPAC Name(E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrFO3S/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+
InChIKeyDGAKLPRYVQXBOS-KGENOOAVSA-N
XLogP5.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.43
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 (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 57402080) is (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is DGAKLPRYVQXBOS-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16BrFO3S/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-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-2-benzylsulfonyl-1-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 459.34 g/mol, XLogP of 5.43, 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-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 57402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).