[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate

C17H16ClF3O6S — CID 175486411

IUPAC[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C17H16ClF3O6S/c1-24-12-8-13(25-2)15(14(9-12)26-3)16(10-5-4-6-11(18)7-10)27-28(22,23)17(19,20)21/h4-9,16H,1-3H3
InChIKeyZLTFYQWRGZPDDF-UHFFFAOYSA-N
MW440.82 g/mol
LogP4.32
Rot. Bonds7

About [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate

[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate (PubChem CID 175486411) has the molecular formula C17H16ClF3O6S and a molecular weight of 440.82 g/mol. Its IUPAC name is [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate
PubChem CID175486411
Molecular FormulaC17H16ClF3O6S
Molecular Weight440.82 g/mol
Exact Mass440.03
IUPAC Name[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C17H16ClF3O6S/c1-24-12-8-13(25-2)15(14(9-12)26-3)16(10-5-4-6-11(18)7-10)27-28(22,23)17(19,20)21/h4-9,16H,1-3H3
InChIKeyZLTFYQWRGZPDDF-UHFFFAOYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate
CID 175946037
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 154721041
1,3,5-trimethoxy-2-[phenoxy(phenyl)methyl]benzene
CID 162411633
2-[(3-chlorophenyl)sulfonylamino]-3,5-dimethoxybenzoic acid
CID 52863453
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 112506788
1-chloro-3-[chloro-(4-methoxyphenyl)methyl]benzene
CID 61081166
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
[(2S)-2-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9162084
1-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 116810294
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate?
The IUPAC name of [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate (CID 175486411) is [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate?
The canonical SMILES for [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate is COc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2cccc(Cl)c2)c(OC)c1.
What is the InChIKey of [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate?
The InChIKey is ZLTFYQWRGZPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O6S/c1-24-12-8-13(25-2)15(14(9-12)26-3)16(10-5-4-6-11(18)7-10)27-28(22,23)17(19,20)21/h4-9,16H,1-3H3.
What are the key properties of [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate?
[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate has a molecular weight of 440.82 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175486411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).