(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate

C29H28F3I2O4S+ — CID 171926953

IUPAC(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
SMILESCCCCOc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H18IO.C12H10I.CHF3O3S/c1-2-3-13-18-16-11-9-15(10-12-16)17-14-7-5-4-6-8-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h4-12H,2-3,13H2,1H3;1-10H;(H,5,6,7)/q2*+1;/p-1
InChIKeyZGHBNIKECHQAPL-UHFFFAOYSA-M
MW783.41 g/mol
LogP0.86
Rot. Bonds8

About (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate

(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate (PubChem CID 171926953) has the molecular formula C29H28F3I2O4S+ and a molecular weight of 783.41 g/mol. Its IUPAC name is (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
PubChem CID171926953
Molecular FormulaC29H28F3I2O4S+
Molecular Weight783.41 g/mol
Exact Mass782.97
IUPAC Name(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
SMILESCCCCOc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H18IO.C12H10I.CHF3O3S/c1-2-3-13-18-16-11-9-15(10-12-16)17-14-7-5-4-6-8-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h4-12H,2-3,13H2,1H3;1-10H;(H,5,6,7)/q2*+1;/p-1
InChIKeyZGHBNIKECHQAPL-UHFFFAOYSA-M
XLogP0.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate (CID 171926953) is (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate is CCCCOc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate?
The InChIKey is ZGHBNIKECHQAPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18IO.C12H10I.CHF3O3S/c1-2-3-13-18-16-11-9-15(10-12-16)17-14-7-5-4-6-8-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h4-12H,2-3,13H2,1H3;1-10H;(H,5,6,7)/q2*+1;/p-1.
What are the key properties of (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate?
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate has a molecular weight of 783.41 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 171926953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).