2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium

C27H45F5O3S2 — CID 157372474

IUPAC2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
SMILESCCCCCCC[S+](CCCCCCC)CCCCCCC.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H45S.C6HF5O3S/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-21H2,1-3H3;(H,12,13,14)/q+1;/p-1
InChIKeyBJXRZFQXPFHPGF-UHFFFAOYSA-M
MW576.78 g/mol
LogP8.80
Rot. Bonds19

About 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium

2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium (PubChem CID 157372474) has the molecular formula C27H45F5O3S2 and a molecular weight of 576.78 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
PubChem CID157372474
Molecular FormulaC27H45F5O3S2
Molecular Weight576.78 g/mol
Exact Mass576.27
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
SMILESCCCCCCC[S+](CCCCCCC)CCCCCCC.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H45S.C6HF5O3S/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-21H2,1-3H3;(H,12,13,14)/q+1;/p-1
InChIKeyBJXRZFQXPFHPGF-UHFFFAOYSA-M
XLogP8.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2,3,4,5,6-pentafluorobenzenesulfonate;tripentylsulfanium
CID 161350352
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 157371741
hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
hexyl(dipentyl)sulfanium
CID 141102633
trioctylsulfanium
CID 21452185
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87535122
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
fluoroform;trioctylsulfanium
CID 162048426
2,3,4,5,6-pentafluorobenzenesulfonate;tris(2-ethyl-4-propylphenyl)sulfanium
CID 87969914
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium (CID 157372474) is 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium is CCCCCCC[S+](CCCCCCC)CCCCCCC.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium?
The InChIKey is BJXRZFQXPFHPGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45S.C6HF5O3S/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h4-21H2,1-3H3;(H,12,13,14)/q+1;/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium?
2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium has a molecular weight of 576.78 g/mol, XLogP of 8.80, 19 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;triheptylsulfanium is sourced from PubChem (CID 157372474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).