(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate

C18H16FO4S- — CID 58882665

IUPAC(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate
SMILESCC/C(=C(\C(=O)[O-])c1cccc(F)c1)c1ccc(S(=O)OC)cc1
InChIInChI=1S/C18H17FO4S/c1-3-16(12-7-9-15(10-8-12)24(22)23-2)17(18(20)21)13-5-4-6-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21)/p-1/b17-16+
InChIKeyRXZRHJGMVAGZPY-WUKNDPDISA-M
MW347.39 g/mol
LogP2.57
Rot. Bonds6

About (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate

(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate (PubChem CID 58882665) has the molecular formula C18H16FO4S- and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate
PubChem CID58882665
Molecular FormulaC18H16FO4S-
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate
SMILESCC/C(=C(\C(=O)[O-])c1cccc(F)c1)c1ccc(S(=O)OC)cc1
InChIInChI=1S/C18H17FO4S/c1-3-16(12-7-9-15(10-8-12)24(22)23-2)17(18(20)21)13-5-4-6-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21)/p-1/b17-16+
InChIKeyRXZRHJGMVAGZPY-WUKNDPDISA-M
XLogP2.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
4-[4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
CID 15524017
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451433
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
6-Ethoxy-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 10318070
6-Ethylsulfanyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11315675

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate (CID 58882665) is (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate is CC/C(=C(\C(=O)[O-])c1cccc(F)c1)c1ccc(S(=O)OC)cc1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate?
The InChIKey is RXZRHJGMVAGZPY-WUKNDPDISA-M. The full InChI is InChI=1S/C18H17FO4S/c1-3-16(12-7-9-15(10-8-12)24(22)23-2)17(18(20)21)13-5-4-6-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21)/p-1/b17-16+.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate?
(E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate has a molecular weight of 347.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(4-methoxysulfinylphenyl)pent-2-enoate is sourced from PubChem (CID 58882665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).