ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate

C19H19FO4S — CID 168868141

IUPACethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(F)=C/C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FO4S/c1-3-24-19(21)17(20)13-18(15-7-5-4-6-8-15)25(22,23)16-11-9-14(2)10-12-16/h4-13,18H,3H2,1-2H3/b17-13-
InChIKeyVGGVAPVOZOCWQX-LGMDPLHJSA-N
MW362.42 g/mol
LogP3.93
Rot. Bonds6

About ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate

ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate (PubChem CID 168868141) has the molecular formula C19H19FO4S and a molecular weight of 362.42 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
PubChem CID168868141
Molecular FormulaC19H19FO4S
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Nameethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(F)=C/C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FO4S/c1-3-24-19(21)17(20)13-18(15-7-5-4-6-8-15)25(22,23)16-11-9-14(2)10-12-16/h4-13,18H,3H2,1-2H3/b17-13-
InChIKeyVGGVAPVOZOCWQX-LGMDPLHJSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate (CID 168868141) is ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate is CCOC(=O)/C(F)=C/C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate?
The InChIKey is VGGVAPVOZOCWQX-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H19FO4S/c1-3-24-19(21)17(20)13-18(15-7-5-4-6-8-15)25(22,23)16-11-9-14(2)10-12-16/h4-13,18H,3H2,1-2H3/b17-13-.
What are the key properties of ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate?
ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate is sourced from PubChem (CID 168868141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).