4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)

C12H15F6O12S3ScSi — CID 101426349

IUPAC4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)
SMILESCO[Si](O)(CCc1ccc(S(=O)(=O)[O-])cc1)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C10H16O6SSi.2CHF3O3S.Sc/c1-15-18(14,16-2)8-7-9-3-5-10(6-4-9)17(11,12)13;2*2-1(3,4)8(5,6)7;/h3-6,14H,7-8H2,1-2H3,(H,11,12,13);2*(H,5,6,7);/q;;;+3/p-3
InChIKeyOMYDIVVNGDACRV-UHFFFAOYSA-K
MW634.47 g/mol
LogP0.46
Rot. Bonds6

About 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)

4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate) (PubChem CID 101426349) has the molecular formula C12H15F6O12S3ScSi and a molecular weight of 634.47 g/mol. Its IUPAC name is 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)
PubChem CID101426349
Molecular FormulaC12H15F6O12S3ScSi
Molecular Weight634.47 g/mol
Exact Mass633.90
IUPAC Name4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)
SMILESCO[Si](O)(CCc1ccc(S(=O)(=O)[O-])cc1)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C10H16O6SSi.2CHF3O3S.Sc/c1-15-18(14,16-2)8-7-9-3-5-10(6-4-9)17(11,12)13;2*2-1(3,4)8(5,6)7;/h3-6,14H,7-8H2,1-2H3,(H,11,12,13);2*(H,5,6,7);/q;;;+3/p-3
InChIKeyOMYDIVVNGDACRV-UHFFFAOYSA-K
XLogP0.46
TPSA210.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate) (CID 101426349) is 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate) is CO[Si](O)(CCc1ccc(S(=O)(=O)[O-])cc1)OC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3].
What is the InChIKey of 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)?
The InChIKey is OMYDIVVNGDACRV-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16O6SSi.2CHF3O3S.Sc/c1-15-18(14,16-2)8-7-9-3-5-10(6-4-9)17(11,12)13;2*2-1(3,4)8(5,6)7;/h3-6,14H,7-8H2,1-2H3,(H,11,12,13);2*(H,5,6,7);/q;;;+3/p-3.
What are the key properties of 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate)?
4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate) has a molecular weight of 634.47 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[hydroxy(dimethoxy)silyl]ethyl]benzenesulfonate;scandium(3+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 101426349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).