3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate

C11H12F3NO3S2 — CID 155045904

IUPAC3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
SMILESCCC[n+]1csc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12NS.CHF3O3S/c1-2-7-11-8-12-10-6-4-3-5-9(10)11;2-1(3,4)8(5,6)7/h3-6,8H,2,7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPGIWOVOLVZUYFA-UHFFFAOYSA-M
MW327.35 g/mol
LogP2.65
Rot. Bonds2

About 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate

3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate (PubChem CID 155045904) has the molecular formula C11H12F3NO3S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
PubChem CID155045904
Molecular FormulaC11H12F3NO3S2
Molecular Weight327.35 g/mol
Exact Mass327.02
IUPAC Name3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
SMILESCCC[n+]1csc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12NS.CHF3O3S/c1-2-7-11-8-12-10-6-4-3-5-9(10)11;2-1(3,4)8(5,6)7/h3-6,8H,2,7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPGIWOVOLVZUYFA-UHFFFAOYSA-M
XLogP2.65
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate (CID 155045904) is 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate is CCC[n+]1csc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The InChIKey is PGIWOVOLVZUYFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NS.CHF3O3S/c1-2-7-11-8-12-10-6-4-3-5-9(10)11;2-1(3,4)8(5,6)7/h3-6,8H,2,7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate has a molecular weight of 327.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 155045904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).