1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium

C16H13F6IO3S — CID 22625512

IUPAC1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium
SMILESCc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H12I.C3H2F6O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;4-1(2(5,6)7)3(8,9)13(10,11)12/h2-10H,1H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyTXGPIWNAROKVBE-UHFFFAOYSA-M
MW526.24 g/mol
LogP1.15
Rot. Bonds4

About 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium

1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium (PubChem CID 22625512) has the molecular formula C16H13F6IO3S and a molecular weight of 526.24 g/mol. Its IUPAC name is 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium.

Molecular Properties

Compound Name1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium
PubChem CID22625512
Molecular FormulaC16H13F6IO3S
Molecular Weight526.24 g/mol
Exact Mass525.95
IUPAC Name1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium
SMILESCc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H12I.C3H2F6O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;4-1(2(5,6)7)3(8,9)13(10,11)12/h2-10H,1H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeyTXGPIWNAROKVBE-UHFFFAOYSA-M
XLogP1.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
CID 160718801
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
dimethylsulfanium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 161156504
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
CID 158571803
CID 173025831
CID 173025831
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(4-methylphenyl)iodanium
CID 158665540

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium?
The IUPAC name of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium (CID 22625512) is 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium.
What is the SMILES notation for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium?
The canonical SMILES for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium is Cc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium?
The InChIKey is TXGPIWNAROKVBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12I.C3H2F6O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;4-1(2(5,6)7)3(8,9)13(10,11)12/h2-10H,1H3;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium?
1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium has a molecular weight of 526.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium is sourced from PubChem (CID 22625512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).