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

C14H8F3NO3S2 — CID 87574041

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S2/c15-14(16,17)23(19,20)21-11-7-3-1-5-9(11)13-18-10-6-2-4-8-12(10)22-13/h1-8H
InChIKeyBOOZMGFWWHMXNH-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.19
Rot. Bonds3

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

[2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 87574041) has the molecular formula C14H8F3NO3S2 and a molecular weight of 359.35 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID87574041
Molecular FormulaC14H8F3NO3S2
Molecular Weight359.35 g/mol
Exact Mass358.99
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S2/c15-14(16,17)23(19,20)21-11-7-3-1-5-9(11)13-18-10-6-2-4-8-12(10)22-13/h1-8H
InChIKeyBOOZMGFWWHMXNH-UHFFFAOYSA-N
XLogP4.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.19
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 [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate (CID 87574041) is [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is BOOZMGFWWHMXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S2/c15-14(16,17)23(19,20)21-11-7-3-1-5-9(11)13-18-10-6-2-4-8-12(10)22-13/h1-8H.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate?
[2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 359.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87574041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).