2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium

C24H29FNO6S+ — CID 11541333

IUPAC2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
SMILESCC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H29FNO6S/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4/h6-12,15H,13-14,16H2,1-5H3/q+1/b23-22+
InChIKeyKANXCRHIQNIRTB-GHVJWSGMSA-N
MW478.56 g/mol
LogP2.95
Rot. Bonds9

About 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium

2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium (PubChem CID 11541333) has the molecular formula C24H29FNO6S+ and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
PubChem CID11541333
Molecular FormulaC24H29FNO6S+
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
SMILESCC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H29FNO6S/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4/h6-12,15H,13-14,16H2,1-5H3/q+1/b23-22+
InChIKeyKANXCRHIQNIRTB-GHVJWSGMSA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium (CID 11541333) is 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium is CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The InChIKey is KANXCRHIQNIRTB-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H29FNO6S/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4/h6-12,15H,13-14,16H2,1-5H3/q+1/b23-22+.
What are the key properties of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium has a molecular weight of 478.56 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).