bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate

C47H33F3I2O6S2 — CID 161109539

IUPACbis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H10O3S.2C12H10I.C7H5F3O3S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-9H,(H,17,18,19);2*1-10H;1-4H,(H,11,12,13)/q;2*+1;/p-2
InChIKeyUJMWNRKWDHRISC-UHFFFAOYSA-L
MW1068.71 g/mol
LogP4.73
Rot. Bonds6

About bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate

bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate (PubChem CID 161109539) has the molecular formula C47H33F3I2O6S2 and a molecular weight of 1068.71 g/mol. Its IUPAC name is bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
PubChem CID161109539
Molecular FormulaC47H33F3I2O6S2
Molecular Weight1068.71 g/mol
Exact Mass1067.98
IUPAC Namebis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H10O3S.2C12H10I.C7H5F3O3S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-9H,(H,17,18,19);2*1-10H;1-4H,(H,11,12,13)/q;2*+1;/p-2
InChIKeyUJMWNRKWDHRISC-UHFFFAOYSA-L
XLogP4.73
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001068.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate
CID 87901254
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
potassium 3-hydroxypyrene-1-sulfonate
CID 160675627
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate
CID 87493306
disodium;naphthalene-1,6-disulfonate
CID 45358177
ethene;pyrene-1-sulfonic acid
CID 157123261
phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
CID 171372621

Frequently Asked Questions

What is the IUPAC name of bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate (CID 161109539) is bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is UJMWNRKWDHRISC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10O3S.2C12H10I.C7H5F3O3S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-9H,(H,17,18,19);2*1-10H;1-4H,(H,11,12,13)/q;2*+1;/p-2.
What are the key properties of bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate?
bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 1068.71 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 161109539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).