bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium

C77H51F13O9S3 — CID 158034377

IUPACbis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1c(F)c(F)c([S+](c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16F3S.C18H5F10S.C18H15S.3C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-5H;1-15H;3*1-4,8H,(H,9,10)/q3*+1;;;/p-3
InChIKeyFHOJJFQRXIVKKM-UHFFFAOYSA-K
MW1463.42 g/mol
LogP18.44
Rot. Bonds12

About bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium

bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 158034377) has the molecular formula C77H51F13O9S3 and a molecular weight of 1463.42 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium
PubChem CID158034377
Molecular FormulaC77H51F13O9S3
Molecular Weight1463.42 g/mol
Exact Mass1462.25
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1c(F)c(F)c([S+](c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16F3S.C18H5F10S.C18H15S.3C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-5H;1-15H;3*1-4,8H,(H,9,10)/q3*+1;;;/p-3
InChIKeyFHOJJFQRXIVKKM-UHFFFAOYSA-K
XLogP18.44
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.42
LogP ≤ 518.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triphenylsulfonium salicylate
CID 54691708
2-Carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
CID 87119775
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289884
[Tris(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290181
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290752
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
(Triphenyl-lambda4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate
CID 155734112
Pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium
CID 157236243
2-Carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
CID 157339081
2-Hydroxybenzoic acid;(4-iodophenyl)-diphenylsulfanium;4-oxoadamantane-1-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
CID 157546842

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium (CID 158034377) is bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1c(F)c(F)c([S+](c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium?
The InChIKey is FHOJJFQRXIVKKM-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H16F3S.C18H5F10S.C18H15S.3C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-7-9(21)13(25)17(14(26)10(7)22)29(6-4-2-1-3-5-6)18-15(27)11(23)8(20)12(24)16(18)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-5H;1-15H;3*1-4,8H,(H,9,10)/q3*+1;;;/p-3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium?
bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1463.42 g/mol, XLogP of 18.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-phenylsulfanium;tris(2-carboxyphenolate);[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 158034377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).