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

C22H15BrCl2O3S — CID 52941800

IUPAC(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrCl2O3S/c23-18-9-5-15(6-10-18)13-21(22(26)16-7-11-19(24)12-8-16)29(27,28)14-17-3-1-2-4-20(17)25/h1-13H,14H2/b21-13-
InChIKeyKDCMGJCZBXTUJL-BKUYFWCQSA-N
MW510.24 g/mol
LogP6.59
Rot. Bonds6

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

(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52941800) has the molecular formula C22H15BrCl2O3S and a molecular weight of 510.24 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52941800
Molecular FormulaC22H15BrCl2O3S
Molecular Weight510.24 g/mol
Exact Mass507.93
IUPAC Name(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrCl2O3S/c23-18-9-5-15(6-10-18)13-21(22(26)16-7-11-19(24)12-8-16)29(27,28)14-17-3-1-2-4-20(17)25/h1-13H,14H2/b21-13-
InChIKeyKDCMGJCZBXTUJL-BKUYFWCQSA-N
XLogP6.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
LogP ≤ 56.59
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 (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one (CID 52941800) is (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is KDCMGJCZBXTUJL-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H15BrCl2O3S/c23-18-9-5-15(6-10-18)13-21(22(26)16-7-11-19(24)12-8-16)29(27,28)14-17-3-1-2-4-20(17)25/h1-13H,14H2/b21-13-.
What are the key properties of (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one?
(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 510.24 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52941800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).