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

C23H18Br2O4S — CID 52948024

IUPAC(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18Br2O4S/c1-29-21-12-6-18(7-13-21)23(26)22(14-16-2-8-19(24)9-3-16)30(27,28)15-17-4-10-20(25)11-5-17/h2-14H,15H2,1H3/b22-14-
InChIKeyIEFJUEWPXPMBIF-HMAPJEAMSA-N
MW550.27 g/mol
LogP6.06
Rot. Bonds7

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

(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 52948024) has the molecular formula C23H18Br2O4S and a molecular weight of 550.27 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID52948024
Molecular FormulaC23H18Br2O4S
Molecular Weight550.27 g/mol
Exact Mass547.93
IUPAC Name(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18Br2O4S/c1-29-21-12-6-18(7-13-21)23(26)22(14-16-2-8-19(24)9-3-16)30(27,28)15-17-4-10-20(25)11-5-17/h2-14H,15H2,1H3/b22-14-
InChIKeyIEFJUEWPXPMBIF-HMAPJEAMSA-N
XLogP6.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 56.06
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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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24957423
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 24960380
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 24962554
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 52946893
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 52949133
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52942910
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 52943050
(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 52943264
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 52947903
(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52949534

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 52948024) is (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is IEFJUEWPXPMBIF-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H18Br2O4S/c1-29-21-12-6-18(7-13-21)23(26)22(14-16-2-8-19(24)9-3-16)30(27,28)15-17-4-10-20(25)11-5-17/h2-14H,15H2,1H3/b22-14-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 550.27 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52948024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).