(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid

C14H11F6IO6S2 — CID 158041426

IUPAC(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(OI(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3IO3S.CHF3O3S/c14-13(15,16)21(18,19)20-17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)
InChIKeyFIKACVLECDXTDT-UHFFFAOYSA-N
MW580.26 g/mol
LogP4.41
Rot. Bonds4

About (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid

(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 158041426) has the molecular formula C14H11F6IO6S2 and a molecular weight of 580.26 g/mol. Its IUPAC name is (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID158041426
Molecular FormulaC14H11F6IO6S2
Molecular Weight580.26 g/mol
Exact Mass579.89
IUPAC Name(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(OI(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3IO3S.CHF3O3S/c14-13(15,16)21(18,19)20-17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)
InChIKeyFIKACVLECDXTDT-UHFFFAOYSA-N
XLogP4.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
N,N-diphenylaniline;trifluoromethanesulfonic acid
CID 86094513
benzene;trifluoromethanesulfonic acid
CID 87157881
CID 11441475
CID 11441475
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 101392343
benzene;copper;trifluoromethanesulfonic acid
CID 87130846

Frequently Asked Questions

What is the IUPAC name of (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 158041426) is (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)(OI(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is FIKACVLECDXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3IO3S.CHF3O3S/c14-13(15,16)21(18,19)20-17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7).
What are the key properties of (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid?
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 580.26 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 158041426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).