(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate

C9H6F3IO3S3 — CID 15738843

IUPAC(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1cccs1)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H6F3IO3S3/c10-9(11,12)19(14,15)16-13(7-3-1-5-17-7)8-4-2-6-18-8/h1-6H
InChIKeyZFGKJFILALPISQ-UHFFFAOYSA-N
MW442.24 g/mol
LogP4.14
Rot. Bonds4

About (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate

(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate (PubChem CID 15738843) has the molecular formula C9H6F3IO3S3 and a molecular weight of 442.24 g/mol. Its IUPAC name is (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate
PubChem CID15738843
Molecular FormulaC9H6F3IO3S3
Molecular Weight442.24 g/mol
Exact Mass441.85
IUPAC Name(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1cccs1)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H6F3IO3S3/c10-9(11,12)19(14,15)16-13(7-3-1-5-17-7)8-4-2-6-18-8/h1-6H
InChIKeyZFGKJFILALPISQ-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate?
The IUPAC name of (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate (CID 15738843) is (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate.
What is the SMILES notation for (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate?
The canonical SMILES for (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate is O=S(=O)(OI(c1cccs1)c1cccs1)C(F)(F)F.
What is the InChIKey of (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate?
The InChIKey is ZFGKJFILALPISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO3S3/c10-9(11,12)19(14,15)16-13(7-3-1-5-17-7)8-4-2-6-18-8/h1-6H.
What are the key properties of (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate?
(dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate has a molecular weight of 442.24 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (dithiophen-2-yl-λ3-iodanyl) trifluoromethanesulfonate is sourced from PubChem (CID 15738843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).