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

C22H15Br2FO3S — CID 52949102

IUPAC(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2FO3S/c23-18-7-1-15(2-8-18)13-21(22(26)17-5-9-19(24)10-6-17)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2/b21-13+
InChIKeyPQNUPFJSOTVZMH-FYJGNVAPSA-N
MW538.23 g/mol
LogP6.19
Rot. Bonds6

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

(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52949102) has the molecular formula C22H15Br2FO3S and a molecular weight of 538.23 g/mol. Its IUPAC name is (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52949102
Molecular FormulaC22H15Br2FO3S
Molecular Weight538.23 g/mol
Exact Mass535.91
IUPAC Name(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2FO3S/c23-18-7-1-15(2-8-18)13-21(22(26)17-5-9-19(24)10-6-17)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2/b21-13+
InChIKeyPQNUPFJSOTVZMH-FYJGNVAPSA-N
XLogP6.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.23
LogP ≤ 56.19
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)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one (CID 52949102) is (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is PQNUPFJSOTVZMH-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H15Br2FO3S/c23-18-7-1-15(2-8-18)13-21(22(26)17-5-9-19(24)10-6-17)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2/b21-13+.
What are the key properties of (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one?
(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 538.23 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).