(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

C25H17F5O4S2 — CID 23132917

IUPAC(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCOc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17OS.C6HF5O3S/c1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-15H,1H3;(H,12,13,14)/q+1;/p-1
InChIKeyVIYRJHXJVUMJAR-UHFFFAOYSA-M
MW540.53 g/mol
LogP6.08
Rot. Bonds5

About (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 23132917) has the molecular formula C25H17F5O4S2 and a molecular weight of 540.53 g/mol. Its IUPAC name is (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID23132917
Molecular FormulaC25H17F5O4S2
Molecular Weight540.53 g/mol
Exact Mass540.05
IUPAC Name(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCOc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17OS.C6HF5O3S/c1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-15H,1H3;(H,12,13,14)/q+1;/p-1
InChIKeyVIYRJHXJVUMJAR-UHFFFAOYSA-M
XLogP6.08
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23133188
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
4-fluorobenzenesulfonate;tris[3-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945688
bis(bis[4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl]-phenylsulfanium);methanedisulfonate
CID 87388344
[3-(difluoromethoxy)phenyl]-diphenylsulfanium
CID 176874096
bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 18945738
9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
CID 157087741
4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate
CID 57363236
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 23132917) is (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is COc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is VIYRJHXJVUMJAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.C6HF5O3S/c1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-15H,1H3;(H,12,13,14)/q+1;/p-1.
What are the key properties of (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 540.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 23132917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).