3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate

C17H15F3INO3S2 — CID 162687841

IUPAC3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
SMILESICCC[n+]1c(-c2ccccc2)sc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H15INS.CHF3O3S/c17-11-6-12-18-14-9-4-5-10-15(14)19-16(18)13-7-2-1-3-8-13;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyQELFQPHFHOJRID-UHFFFAOYSA-M
MW529.34 g/mol
LogP4.73
Rot. Bonds4

About 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate

3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate (PubChem CID 162687841) has the molecular formula C17H15F3INO3S2 and a molecular weight of 529.34 g/mol. Its IUPAC name is 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
PubChem CID162687841
Molecular FormulaC17H15F3INO3S2
Molecular Weight529.34 g/mol
Exact Mass528.95
IUPAC Name3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
SMILESICCC[n+]1c(-c2ccccc2)sc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H15INS.CHF3O3S/c17-11-6-12-18-14-9-4-5-10-15(14)19-16(18)13-7-2-1-3-8-13;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyQELFQPHFHOJRID-UHFFFAOYSA-M
XLogP4.73
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.34
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate (CID 162687841) is 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate is ICCC[n+]1c(-c2ccccc2)sc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
The InChIKey is QELFQPHFHOJRID-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15INS.CHF3O3S/c17-11-6-12-18-14-9-4-5-10-15(14)19-16(18)13-7-2-1-3-8-13;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate?
3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate has a molecular weight of 529.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodopropyl)-2-phenyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 162687841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).