tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate

C17H30F3NO6S2Si — CID 10391003

IUPACtert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H30NO3SSi.CHF3O3S/c1-15(2,3)22(7,8)20-13(14-17(6)9-10-21-14)12-11-18-16(4,5)19-12;2-1(3,4)8(5,6)7/h9-10,12-13H,11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-;/m1./s1
InChIKeySHCYVEWBETWOQQ-OJERSXHUSA-M
MW493.64 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate

tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate (PubChem CID 10391003) has the molecular formula C17H30F3NO6S2Si and a molecular weight of 493.64 g/mol. Its IUPAC name is tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate
PubChem CID10391003
Molecular FormulaC17H30F3NO6S2Si
Molecular Weight493.64 g/mol
Exact Mass493.12
IUPAC Nametert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H30NO3SSi.CHF3O3S/c1-15(2,3)22(7,8)20-13(14-17(6)9-10-21-14)12-11-18-16(4,5)19-12;2-1(3,4)8(5,6)7/h9-10,12-13H,11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-;/m1./s1
InChIKeySHCYVEWBETWOQQ-OJERSXHUSA-M
XLogP3.84
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate (CID 10391003) is tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate is C[n+]1ccsc1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate?
The InChIKey is SHCYVEWBETWOQQ-OJERSXHUSA-M. The full InChI is InChI=1S/C16H30NO3SSi.CHF3O3S/c1-15(2,3)22(7,8)20-13(14-17(6)9-10-21-14)12-11-18-16(4,5)19-12;2-1(3,4)8(5,6)7/h9-10,12-13H,11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-;/m1./s1.
What are the key properties of tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate?
tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate has a molecular weight of 493.64 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methoxy]-dimethylsilane;trifluoromethanesulfonate is sourced from PubChem (CID 10391003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).