1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one

C22H15BrI2O3S — CID 68540283

IUPAC1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrI2O3S/c23-18-7-5-17(6-8-18)22(26)21(13-15-1-9-19(24)10-2-15)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2
InChIKeyFKSNFXQHSFZKKX-UHFFFAOYSA-N
MW693.14 g/mol
LogP6.50
Rot. Bonds6

About 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one

1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 68540283) has the molecular formula C22H15BrI2O3S and a molecular weight of 693.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID68540283
Molecular FormulaC22H15BrI2O3S
Molecular Weight693.14 g/mol
Exact Mass691.80
IUPAC Name1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrI2O3S/c23-18-7-5-17(6-8-18)22(26)21(13-15-1-9-19(24)10-2-15)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2
InChIKeyFKSNFXQHSFZKKX-UHFFFAOYSA-N
XLogP6.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.14
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52944627
3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68942058
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 57391632
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 6387537
3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 4711770
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 68543701

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one (CID 68540283) is 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one is O=C(C(=Cc1ccc(I)cc1)S(=O)(=O)Cc1ccc(I)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is FKSNFXQHSFZKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrI2O3S/c23-18-7-5-17(6-8-18)22(26)21(13-15-1-9-19(24)10-2-15)29(27,28)14-16-3-11-20(25)12-4-16/h1-13H,14H2.
What are the key properties of 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one?
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 693.14 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 68540283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).