[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium

C22H15F2O4S+ — CID 163650936

IUPAC[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(O)/C(F)=C(/F)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H14F2O4S/c23-19(21(25)26)20(24)22(27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H/p+1/b20-19-
InChIKeyIMEIZKGXWQMVNR-VXPUYCOJSA-O
MW413.42 g/mol
LogP4.92
Rot. Bonds6

About [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium

[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium (PubChem CID 163650936) has the molecular formula C22H15F2O4S+ and a molecular weight of 413.42 g/mol. Its IUPAC name is [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium
PubChem CID163650936
Molecular FormulaC22H15F2O4S+
Molecular Weight413.42 g/mol
Exact Mass413.07
IUPAC Name[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(O)/C(F)=C(/F)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H14F2O4S/c23-19(21(25)26)20(24)22(27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H/p+1/b20-19-
InChIKeyIMEIZKGXWQMVNR-VXPUYCOJSA-O
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[3-(difluoromethoxy)phenyl]-diphenylsulfanium
CID 176874096
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753296
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
phenyl 2,3-dioxobutanoate
CID 125499632
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917
diphenyl oxalate;ethane
CID 162013592
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium (CID 163650936) is [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium is O=C(O)/C(F)=C(/F)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is IMEIZKGXWQMVNR-VXPUYCOJSA-O. The full InChI is InChI=1S/C22H14F2O4S/c23-19(21(25)26)20(24)22(27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H/p+1/b20-19-.
What are the key properties of [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium?
[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 413.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 163650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).