methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate

C17H14BrClO4S — CID 71567048

IUPACmethyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClO4S/c1-23-17(20)13(10-12-2-6-15(19)7-3-12)11-24(21,22)16-8-4-14(18)5-9-16/h2-10H,11H2,1H3/b13-10+
InChIKeyMCWXIHTYLZATQE-JLHYYAGUSA-N
MW429.72 g/mol
LogP4.13
Rot. Bonds5

About methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate

methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 71567048) has the molecular formula C17H14BrClO4S and a molecular weight of 429.72 g/mol. Its IUPAC name is methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
PubChem CID71567048
Molecular FormulaC17H14BrClO4S
Molecular Weight429.72 g/mol
Exact Mass427.95
IUPAC Namemethyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClO4S/c1-23-17(20)13(10-12-2-6-15(19)7-3-12)11-24(21,22)16-8-4-14(18)5-9-16/h2-10H,11H2,1H3/b13-10+
InChIKeyMCWXIHTYLZATQE-JLHYYAGUSA-N
XLogP4.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 54.13
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

methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
1-(4-bromophenyl)sulfonyl-3-methoxypropan-2-one
CID 107508460
methyl (Z)-3-(4-chlorophenyl)-2-(piperidin-1-ylmethyl)prop-2-enoate
CID 5476455
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019
2-(4-bromophenyl)sulfonylacetate
CID 7744989
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 25250371
N-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)acetamide
CID 56659875

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate (CID 71567048) is methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is MCWXIHTYLZATQE-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14BrClO4S/c1-23-17(20)13(10-12-2-6-15(19)7-3-12)11-24(21,22)16-8-4-14(18)5-9-16/h2-10H,11H2,1H3/b13-10+.
What are the key properties of methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate?
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 429.72 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 71567048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).