[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

C22H18FO2S+ — CID 167388324

IUPAC[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C22H18FO2S/c1-16(2)22(24)25-21-15-19(13-14-20(21)23)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,1H2,2H3/q+1
InChIKeyXANWKLXSSPTVLI-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.40
Rot. Bonds5

About [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 167388324) has the molecular formula C22H18FO2S+ and a molecular weight of 365.45 g/mol. Its IUPAC name is [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
PubChem CID167388324
Molecular FormulaC22H18FO2S+
Molecular Weight365.45 g/mol
Exact Mass365.10
IUPAC Name[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C22H18FO2S/c1-16(2)22(24)25-21-15-19(13-14-20(21)23)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,1H2,2H3/q+1
InChIKeyXANWKLXSSPTVLI-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (CID 167388324) is [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is C=C(C)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is XANWKLXSSPTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FO2S/c1-16(2)22(24)25-21-15-19(13-14-20(21)23)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15H,1H2,2H3/q+1.
What are the key properties of [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
[4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 365.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 167388324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).