2-fluorobenzoate;triphenylsulfanium

C25H19FO2S — CID 22345030

IUPAC2-fluorobenzoate;triphenylsulfanium
SMILESO=C([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H5FO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4H,(H,9,10)/q+1;/p-1
InChIKeyKHEBGNMBMCYIBT-UHFFFAOYSA-M
MW402.49 g/mol
LogP4.97
Rot. Bonds4

About 2-fluorobenzoate;triphenylsulfanium

2-fluorobenzoate;triphenylsulfanium (PubChem CID 22345030) has the molecular formula C25H19FO2S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-fluorobenzoate;triphenylsulfanium.

Molecular Properties

Compound Name2-fluorobenzoate;triphenylsulfanium
PubChem CID22345030
Molecular FormulaC25H19FO2S
Molecular Weight402.49 g/mol
Exact Mass402.11
IUPAC Name2-fluorobenzoate;triphenylsulfanium
SMILESO=C([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H5FO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4H,(H,9,10)/q+1;/p-1
InChIKeyKHEBGNMBMCYIBT-UHFFFAOYSA-M
XLogP4.97
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-fluorobenzoate
CID 19205780
dicopper;tetrakis(2-fluorobenzoate);bis(2-fluorobenzoic acid)
CID 139036983
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
ethane;2-fluorobenzoic acid
CID 91182768
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033

Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzoate;triphenylsulfanium?
The IUPAC name of 2-fluorobenzoate;triphenylsulfanium (CID 22345030) is 2-fluorobenzoate;triphenylsulfanium.
What is the SMILES notation for 2-fluorobenzoate;triphenylsulfanium?
The canonical SMILES for 2-fluorobenzoate;triphenylsulfanium is O=C([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-fluorobenzoate;triphenylsulfanium?
The InChIKey is KHEBGNMBMCYIBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H5FO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-fluorobenzoate;triphenylsulfanium?
2-fluorobenzoate;triphenylsulfanium has a molecular weight of 402.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzoate;triphenylsulfanium is sourced from PubChem (CID 22345030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).