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

C6H3F5IO3PS — CID 157371741

IUPACiodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[PH3+]I
InChIInChI=1S/C6HF5O3S.H2IP/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-2/h(H,12,13,14);2H2
InChIKeyBJVQBLUXEYCSAQ-UHFFFAOYSA-N
MW408.02 g/mol
LogP2.23
Rot. Bonds1

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

iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 157371741) has the molecular formula C6H3F5IO3PS and a molecular weight of 408.02 g/mol. Its IUPAC name is iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Nameiodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID157371741
Molecular FormulaC6H3F5IO3PS
Molecular Weight408.02 g/mol
Exact Mass407.85
IUPAC Nameiodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[PH3+]I
InChIInChI=1S/C6HF5O3S.H2IP/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-2/h(H,12,13,14);2H2
InChIKeyBJVQBLUXEYCSAQ-UHFFFAOYSA-N
XLogP2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.02
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
azanium 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139512990
sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate
CID 177244379
2,3,4,5,6-pentafluorobenzenesulfonate;tripentylsulfanium
CID 161350352
potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate
CID 101363595
2,3,4,5,6-pentafluorobenzenesulfonate;triheptylsulfanium
CID 157372474
bis(4-chlorophenyl)iodanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22389958
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
CID 141230624
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
2,3,4,5,6-pentafluorobenzenesulfonyl fluoride
CID 11807055
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307

Frequently Asked Questions

What is the IUPAC name of iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 157371741) is iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[PH3+]I.
What is the InChIKey of iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is BJVQBLUXEYCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O3S.H2IP/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;1-2/h(H,12,13,14);2H2.
What are the key properties of iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate?
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 408.02 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 157371741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).