(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate

C11H16F3NO6S2 — CID 10429785

IUPAC(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@H](O)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16NO3S.CHF3O3S/c1-10(2)13-6-7(14-10)8(12)9-11(3)4-5-15-9;2-1(3,4)8(5,6)7/h4-5,7-8,12H,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t7-,8-;/m1./s1
InChIKeyXNXUJGWMJXUJEG-SCLLHFNJSA-M
MW379.38 g/mol
LogP0.81
Rot. Bonds2

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

(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate (PubChem CID 10429785) has the molecular formula C11H16F3NO6S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate
PubChem CID10429785
Molecular FormulaC11H16F3NO6S2
Molecular Weight379.38 g/mol
Exact Mass379.04
IUPAC Name(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@H](O)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16NO3S.CHF3O3S/c1-10(2)13-6-7(14-10)8(12)9-11(3)4-5-15-9;2-1(3,4)8(5,6)7/h4-5,7-8,12H,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t7-,8-;/m1./s1
InChIKeyXNXUJGWMJXUJEG-SCLLHFNJSA-M
XLogP0.81
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate?
The IUPAC name of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate (CID 10429785) is (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate.
What is the SMILES notation for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate?
The canonical SMILES for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate is C[n+]1ccsc1[C@H](O)[C@H]1COC(C)(C)O1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate?
The InChIKey is XNXUJGWMJXUJEG-SCLLHFNJSA-M. The full InChI is InChI=1S/C10H16NO3S.CHF3O3S/c1-10(2)13-6-7(14-10)8(12)9-11(3)4-5-15-9;2-1(3,4)8(5,6)7/h4-5,7-8,12H,6H2,1-3H3;(H,5,6,7)/q+1;/p-1/t7-,8-;/m1./s1.
What are the key properties of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate?
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate has a molecular weight of 379.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazol-3-ium-2-yl)methanol;trifluoromethanesulfonate is sourced from PubChem (CID 10429785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).