(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate

C9H8F3IO5S — CID 135038129

IUPAC(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OC)c(I)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F3IO5S/c1-16-5-3-6(17-2)8(13)7(4-5)18-19(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyJYEIUGMHEWBSMN-UHFFFAOYSA-N
MW412.12 g/mol
LogP2.54
Rot. Bonds4

About (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate

(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate (PubChem CID 135038129) has the molecular formula C9H8F3IO5S and a molecular weight of 412.12 g/mol. Its IUPAC name is (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate
PubChem CID135038129
Molecular FormulaC9H8F3IO5S
Molecular Weight412.12 g/mol
Exact Mass411.91
IUPAC Name(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OC)c(I)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F3IO5S/c1-16-5-3-6(17-2)8(13)7(4-5)18-19(14,15)9(10,11)12/h3-4H,1-2H3
InChIKeyJYEIUGMHEWBSMN-UHFFFAOYSA-N
XLogP2.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1,3,5-Trimethoxybenzene
CID 69301
1-Iodo-2,4-dimethoxybenzene
CID 140694
3-(Trifluoromethoxy)anisole
CID 2777188
2,6-Dimethoxyphenyl trifluoromethanesulfonate
CID 592708
1-Iodo-3,5-dimethoxybenzene
CID 640179
1-Fluoro-2,4-dimethoxybenzene
CID 2758413
1-Fluoro-3,5-dimethoxybenzene
CID 2774257
3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
2-Iodo-1,3-dimethoxybenzene
CID 11391407
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
(2-Methoxy-4-(trifluoromethoxy)phenyl)boronic acid
CID 22490042
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate (CID 135038129) is (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate is COc1cc(OC)c(I)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate?
The InChIKey is JYEIUGMHEWBSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO5S/c1-16-5-3-6(17-2)8(13)7(4-5)18-19(14,15)9(10,11)12/h3-4H,1-2H3.
What are the key properties of (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate?
(2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate has a molecular weight of 412.12 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3,5-dimethoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135038129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).