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

C22H16Br2O3S — CID 57396861

IUPAC(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2O3S/c23-19-10-6-16(7-11-19)14-21(22(25)18-8-12-20(24)13-9-18)28(26,27)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyGSYQVBJRQRBPBF-KGENOOAVSA-N
MW520.24 g/mol
LogP6.05
Rot. Bonds6

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

(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one (PubChem CID 57396861) has the molecular formula C22H16Br2O3S and a molecular weight of 520.24 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
PubChem CID57396861
Molecular FormulaC22H16Br2O3S
Molecular Weight520.24 g/mol
Exact Mass517.92
IUPAC Name(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2O3S/c23-19-10-6-16(7-11-19)14-21(22(25)18-8-12-20(24)13-9-18)28(26,27)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyGSYQVBJRQRBPBF-KGENOOAVSA-N
XLogP6.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.24
LogP ≤ 56.05
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

1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 57391632
(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)-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
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 68543701
(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
CID 52949500
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one (CID 57396861) is (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one?
The InChIKey is GSYQVBJRQRBPBF-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16Br2O3S/c23-19-10-6-16(7-11-19)14-21(22(25)18-8-12-20(24)13-9-18)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-1,3-bis(4-bromophenyl)prop-2-en-1-one?
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one has a molecular weight of 520.24 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 57396861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).