(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate

C8H6F3IO4S — CID 11372465

IUPAC(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C8H6F3IO4S/c1-15-5-3-2-4-6(7(5)12)16-17(13,14)8(9,10)11/h2-4H,1H3
InChIKeySEUGNKAAYOUVEX-UHFFFAOYSA-N
MW382.10 g/mol
LogP2.53
Rot. Bonds3

About (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate

(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 11372465) has the molecular formula C8H6F3IO4S and a molecular weight of 382.10 g/mol. Its IUPAC name is (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
PubChem CID11372465
Molecular FormulaC8H6F3IO4S
Molecular Weight382.10 g/mol
Exact Mass381.90
IUPAC Name(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C8H6F3IO4S/c1-15-5-3-2-4-6(7(5)12)16-17(13,14)8(9,10)11/h2-4H,1H3
InChIKeySEUGNKAAYOUVEX-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate (CID 11372465) is (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is SEUGNKAAYOUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO4S/c1-15-5-3-2-4-6(7(5)12)16-17(13,14)8(9,10)11/h2-4H,1H3.
What are the key properties of (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate?
(2-iodo-3-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 382.10 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11372465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).