bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium

C25H22F2NO4S+ — CID 171407152

IUPACbis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21F2NO4S/c1-17(2)24(29)31-16-15-28-25(30)32-20-7-13-23(14-8-20)33(21-9-3-18(26)4-10-21)22-11-5-19(27)6-12-22/h3-14H,1,15-16H2,2H3/p+1
InChIKeyLLFVWUQKGNCFDC-UHFFFAOYSA-O
MW470.52 g/mol
LogP5.27
Rot. Bonds8

About bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium

bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium (PubChem CID 171407152) has the molecular formula C25H22F2NO4S+ and a molecular weight of 470.52 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium
PubChem CID171407152
Molecular FormulaC25H22F2NO4S+
Molecular Weight470.52 g/mol
Exact Mass470.12
IUPAC Namebis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21F2NO4S/c1-17(2)24(29)31-16-15-28-25(30)32-20-7-13-23(14-8-20)33(21-9-3-18(26)4-10-21)22-11-5-19(27)6-12-22/h3-14H,1,15-16H2,2H3/p+1
InChIKeyLLFVWUQKGNCFDC-UHFFFAOYSA-O
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium (CID 171407152) is bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium is C=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium?
The InChIKey is LLFVWUQKGNCFDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F2NO4S/c1-17(2)24(29)31-16-15-28-25(30)32-20-7-13-23(14-8-20)33(21-9-3-18(26)4-10-21)22-11-5-19(27)6-12-22/h3-14H,1,15-16H2,2H3/p+1.
What are the key properties of bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium?
bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium has a molecular weight of 470.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium is sourced from PubChem (CID 171407152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).