2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium

C39H45F5O3S2 — CID 87969914

IUPAC2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium
SMILESCCCc1ccc([S+](c2ccc(CCC)cc2CC)c2ccc(CCC)cc2CC)c(CC)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H45S.C6HF5O3S/c1-7-13-25-16-19-31(28(10-4)22-25)34(32-20-17-26(14-8-2)23-29(32)11-5)33-21-18-27(15-9-3)24-30(33)12-6;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h16-24H,7-15H2,1-6H3;(H,12,13,14)/q+1;/p-1
InChIKeyDOJGJOZCMMXKDZ-UHFFFAOYSA-M
MW720.91 g/mol
LogP10.61
Rot. Bonds13

About 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium

2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium (PubChem CID 87969914) has the molecular formula C39H45F5O3S2 and a molecular weight of 720.91 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium
PubChem CID87969914
Molecular FormulaC39H45F5O3S2
Molecular Weight720.91 g/mol
Exact Mass720.27
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium
SMILESCCCc1ccc([S+](c2ccc(CCC)cc2CC)c2ccc(CCC)cc2CC)c(CC)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H45S.C6HF5O3S/c1-7-13-25-16-19-31(28(10-4)22-25)34(32-20-17-26(14-8-2)23-29(32)11-5)33-21-18-27(15-9-3)24-30(33)12-6;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h16-24H,7-15H2,1-6H3;(H,12,13,14)/q+1;/p-1
InChIKeyDOJGJOZCMMXKDZ-UHFFFAOYSA-M
XLogP10.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium
CID 87490070
2,3,4,5,6-pentafluorobenzenesulfonate;tripentylsulfanium
CID 161350352
1,2-diethyl-4-propylbenzene
CID 54363919
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 157371741
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
2-ethyl-5-propylphenol
CID 522454
1,2-difluoro-4-propylbenzene;methane
CID 160697343
calcium bis(4,7-dipropylnaphthalene-1-sulfonate)
CID 101324485
4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660536
N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3750075
2-fluoro-4-propylbenzamide
CID 175786906

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium (CID 87969914) is 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium is CCCc1ccc([S+](c2ccc(CCC)cc2CC)c2ccc(CCC)cc2CC)c(CC)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium?
The InChIKey is DOJGJOZCMMXKDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45S.C6HF5O3S/c1-7-13-25-16-19-31(28(10-4)22-25)34(32-20-17-26(14-8-2)23-29(32)11-5)33-21-18-27(15-9-3)24-30(33)12-6;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h16-24H,7-15H2,1-6H3;(H,12,13,14)/q+1;/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium?
2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium has a molecular weight of 720.91 g/mol, XLogP of 10.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium is sourced from PubChem (CID 87969914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).