scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite

C13H17F6O12S3ScSi — CID 134939750

IUPACscandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite
SMILESCO[Si](CCc1ccc(OS(=O)[O-])cc1)(OC)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C11H18O6SSi.2CHF3O3S.Sc/c1-14-19(15-2,16-3)9-8-10-4-6-11(7-5-10)17-18(12)13;2*2-1(3,4)8(5,6)7;/h4-7H,8-9H2,1-3H3,(H,12,13);2*(H,5,6,7);/q;;;+3/p-3
InChIKeyMPSPSRBLPBUSDA-UHFFFAOYSA-K
MW648.50 g/mol
LogP1.38
Rot. Bonds8

About scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite

scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite (PubChem CID 134939750) has the molecular formula C13H17F6O12S3ScSi and a molecular weight of 648.50 g/mol. Its IUPAC name is scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite.

Molecular Properties

Compound Namescandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite
PubChem CID134939750
Molecular FormulaC13H17F6O12S3ScSi
Molecular Weight648.50 g/mol
Exact Mass647.91
IUPAC Namescandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite
SMILESCO[Si](CCc1ccc(OS(=O)[O-])cc1)(OC)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C11H18O6SSi.2CHF3O3S.Sc/c1-14-19(15-2,16-3)9-8-10-4-6-11(7-5-10)17-18(12)13;2*2-1(3,4)8(5,6)7;/h4-7H,8-9H2,1-3H3,(H,12,13);2*(H,5,6,7);/q;;;+3/p-3
InChIKeyMPSPSRBLPBUSDA-UHFFFAOYSA-K
XLogP1.38
TPSA191.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.50
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)
CID 101426349
lithium (4-dodecylphenyl) sulfite
CID 175083006
sodium (4-methoxyphenyl) sulfite
CID 175083766
tert-butyl-dimethyl-[4-(2-trimethoxysilylethyl)phenyl]silane
CID 152723809
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
2-(4-tert-butylphenyl)ethyl-trimethoxysilane
CID 139668437
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
trimethoxy-[2-[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylmethyl]phenyl]ethyl]silane
CID 90226967
[bis(hydroxymethyl)-[2-[4-(2-trimethoxysilylethyl)phenyl]ethyl]silyl]methanol
CID 123655126
(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
CID 10251465
trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane
CID 25261331

Frequently Asked Questions

What is the IUPAC name of scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite?
The IUPAC name of scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite (CID 134939750) is scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite.
What is the SMILES notation for scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite?
The canonical SMILES for scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite is CO[Si](CCc1ccc(OS(=O)[O-])cc1)(OC)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3].
What is the InChIKey of scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite?
The InChIKey is MPSPSRBLPBUSDA-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H18O6SSi.2CHF3O3S.Sc/c1-14-19(15-2,16-3)9-8-10-4-6-11(7-5-10)17-18(12)13;2*2-1(3,4)8(5,6)7;/h4-7H,8-9H2,1-3H3,(H,12,13);2*(H,5,6,7);/q;;;+3/p-3.
What are the key properties of scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite?
scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite has a molecular weight of 648.50 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for scandium(3+);bis(trifluoromethanesulfonate);[4-(2-trimethoxysilylethyl)phenyl] sulfite is sourced from PubChem (CID 134939750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).