bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H14F9IO5S — CID 23504195

IUPACbis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14IO2.C4HF9O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-10H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyNOTHEAMQKXILGF-UHFFFAOYSA-M
MW664.28 g/mol
LogP2.33
Rot. Bonds7

About bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 23504195) has the molecular formula C20H14F9IO5S and a molecular weight of 664.28 g/mol. Its IUPAC name is bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID23504195
Molecular FormulaC20H14F9IO5S
Molecular Weight664.28 g/mol
Exact Mass663.95
IUPAC Namebis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14IO2.C4HF9O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-10H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyNOTHEAMQKXILGF-UHFFFAOYSA-M
XLogP2.33
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
3-methylpyridin-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141446622
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hydroxyphenyl)sulfanium
CID 22023915

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 23504195) is bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NOTHEAMQKXILGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14IO2.C4HF9O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-10H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 664.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 23504195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).