[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

C18H10F3NO3S2 — CID 142749798

IUPAC[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)27(23,24)25-14-8-7-11-9-13(6-5-12(11)10-14)17-22-15-3-1-2-4-16(15)26-17/h1-10H
InChIKeyFDTDHQFOCKLLQG-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.34
Rot. Bonds3

About [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 142749798) has the molecular formula C18H10F3NO3S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID142749798
Molecular FormulaC18H10F3NO3S2
Molecular Weight409.41 g/mol
Exact Mass409.01
IUPAC Name[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)27(23,24)25-14-8-7-11-9-13(6-5-12(11)10-14)17-22-15-3-1-2-4-16(15)26-17/h1-10H
InChIKeyFDTDHQFOCKLLQG-UHFFFAOYSA-N
XLogP5.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 142749798) is [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FDTDHQFOCKLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO3S2/c19-18(20,21)27(23,24)25-14-8-7-11-9-13(6-5-12(11)10-14)17-22-15-3-1-2-4-16(15)26-17/h1-10H.
What are the key properties of [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 409.41 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142749798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).