[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate

C15H21F3O6S2 — CID 18688728

IUPAC[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1c(OC(C)(C)C)cccc1[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H21O3S.CHF3O3S/c1-14(2,3)17-10-8-7-9-11(18(5)6)12(10)13(15)16-4;2-1(3,4)8(5,6)7/h7-9H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyPZNRXFOMGKHWCE-UHFFFAOYSA-M
MW418.46 g/mol
LogP2.94
Rot. Bonds3

About [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate

[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate (PubChem CID 18688728) has the molecular formula C15H21F3O6S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate
PubChem CID18688728
Molecular FormulaC15H21F3O6S2
Molecular Weight418.46 g/mol
Exact Mass418.07
IUPAC Name[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1c(OC(C)(C)C)cccc1[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H21O3S.CHF3O3S/c1-14(2,3)17-10-8-7-9-11(18(5)6)12(10)13(15)16-4;2-1(3,4)8(5,6)7/h7-9H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyPZNRXFOMGKHWCE-UHFFFAOYSA-M
XLogP2.94
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate (CID 18688728) is [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate is COC(=O)c1c(OC(C)(C)C)cccc1[S+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate?
The InChIKey is PZNRXFOMGKHWCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21O3S.CHF3O3S/c1-14(2,3)17-10-8-7-9-11(18(5)6)12(10)13(15)16-4;2-1(3,4)8(5,6)7/h7-9H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate?
[2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate has a molecular weight of 418.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18688728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).