(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium

C28H23FO2Sn — CID 71530301

IUPAC(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium
SMILESC/C(=C\c1ccc(F)cc1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C10H9FO2.3C6H5.Sn/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;3*1-2-4-6-5-3-1;/h2-6H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyJRVZQNCAVUMLFU-MNPOOLNOSA-M
MW529.20 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium

(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium (PubChem CID 71530301) has the molecular formula C28H23FO2Sn and a molecular weight of 529.20 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium
PubChem CID71530301
Molecular FormulaC28H23FO2Sn
Molecular Weight529.20 g/mol
Exact Mass530.07
IUPAC Name(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium
SMILESC/C(=C\c1ccc(F)cc1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C10H9FO2.3C6H5.Sn/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;3*1-2-4-6-5-3-1;/h2-6H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyJRVZQNCAVUMLFU-MNPOOLNOSA-M
XLogP3.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium (CID 71530301) is (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium is C/C(=C\c1ccc(F)cc1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium?
The InChIKey is JRVZQNCAVUMLFU-MNPOOLNOSA-M. The full InChI is InChI=1S/C10H9FO2.3C6H5.Sn/c1-7(10(12)13)6-8-2-4-9(11)5-3-8;3*1-2-4-6-5-3-1;/h2-6H,1H3,(H,12,13);3*1-5H;/q;;;;+1/p-1/b7-6+;;;;.
What are the key properties of (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium?
(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium has a molecular weight of 529.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium is sourced from PubChem (CID 71530301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).