(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate

C10H10F3IO5S2 — CID 146619372

IUPAC(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
SMILESCOc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(SI)c1OC
InChIInChI=1S/C10H10F3IO5S2/c1-5-4-6(19-21(15,16)10(11,12)13)9(20-14)8(18-3)7(5)17-2/h4H,1-3H3
InChIKeyQXWNKNCVSFYFEQ-UHFFFAOYSA-N
MW458.22 g/mol
LogP3.68
Rot. Bonds5

About (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate

(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 146619372) has the molecular formula C10H10F3IO5S2 and a molecular weight of 458.22 g/mol. Its IUPAC name is (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
PubChem CID146619372
Molecular FormulaC10H10F3IO5S2
Molecular Weight458.22 g/mol
Exact Mass457.90
IUPAC Name(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
SMILESCOc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(SI)c1OC
InChIInChI=1S/C10H10F3IO5S2/c1-5-4-6(19-21(15,16)10(11,12)13)9(20-14)8(18-3)7(5)17-2/h4H,1-3H3
InChIKeyQXWNKNCVSFYFEQ-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Trifluoromethanesulfonic acid 2-(trimethylsilyl)-3,4-dimethoxy-5-methylphenyl ester
CID 101502083
[2,6-Dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 14567804
5-(Difluoromethoxy)-1,2-dimethoxy-3-methylbenzene
CID 68016398
5-Hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinate
CID 91235089
(3,4-Dimethoxy-2,5-dimethylphenyl) trifluoromethanesulfonate
CID 137496337
4-(2,3,4-Trimethoxyphenyl)butylsulfanyl trifluoromethanesulfonate
CID 140458220
(2-Iodosulfanyl-4,5-dimethoxyphenyl) trifluoromethanesulfonate
CID 144859950
1,2-Dimethoxy-3-methyl-5-(trifluoromethoxy)benzene
CID 160514664
[2,6-Dimethoxy-4-(methoxymethyl)-3-methylsulfanylphenyl] trifluoromethanesulfonate
CID 14522027
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate
CID 71619641
5-Hydroxy-3-methoxy-4-methyl-2-(trifluoromethoxy)benzenesulfinic acid
CID 91235090
(3,4,5-Trimethoxyphenyl)methyl trifluoromethanesulfonate
CID 102621082

Frequently Asked Questions

What is the IUPAC name of (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate (CID 146619372) is (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate is COc1c(C)cc(OS(=O)(=O)C(F)(F)F)c(SI)c1OC.
What is the InChIKey of (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is QXWNKNCVSFYFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IO5S2/c1-5-4-6(19-21(15,16)10(11,12)13)9(20-14)8(18-3)7(5)17-2/h4H,1-3H3.
What are the key properties of (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate?
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 458.22 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 146619372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).