benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate

C17H17F3O6S — CID 10024284

IUPACbenzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate
SMILESCOc1ccc(OC)c(/C=[O+]/Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H17O3.CHF3O3S/c1-17-15-8-9-16(18-2)14(10-15)12-19-11-13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-10,12H,11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySVMMZDLTLXNBQW-UHFFFAOYSA-M
MW406.38 g/mol
LogP3.30
Rot. Bonds5

About benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate

benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate (PubChem CID 10024284) has the molecular formula C17H17F3O6S and a molecular weight of 406.38 g/mol. Its IUPAC name is benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate
PubChem CID10024284
Molecular FormulaC17H17F3O6S
Molecular Weight406.38 g/mol
Exact Mass406.07
IUPAC Namebenzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate
SMILESCOc1ccc(OC)c(/C=[O+]/Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H17O3.CHF3O3S/c1-17-15-8-9-16(18-2)14(10-15)12-19-11-13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-10,12H,11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySVMMZDLTLXNBQW-UHFFFAOYSA-M
XLogP3.30
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
CID 22131341
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
(E)-3-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47099182
N-[(2,5-dimethoxyphenyl)methyl]-1-phenylmethanesulfonamide
CID 31827805

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate?
The IUPAC name of benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate (CID 10024284) is benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate.
What is the SMILES notation for benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate?
The canonical SMILES for benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate is COc1ccc(OC)c(/C=[O+]/Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate?
The InChIKey is SVMMZDLTLXNBQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17O3.CHF3O3S/c1-17-15-8-9-16(18-2)14(10-15)12-19-11-13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-10,12H,11H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate?
benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate has a molecular weight of 406.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2,5-dimethoxyphenyl)methylidene]oxidanium;trifluoromethanesulfonate is sourced from PubChem (CID 10024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).