[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate

C14H7ClF3NO3S2 — CID 86585419

IUPAC[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)C(F)(F)F
InChIInChI=1S/C14H7ClF3NO3S2/c15-9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)23-19-13)22-24(20,21)14(16,17)18/h1-7H
InChIKeyFEOPBEVCAKPUTA-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.85
Rot. Bonds3

About [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate

[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate (PubChem CID 86585419) has the molecular formula C14H7ClF3NO3S2 and a molecular weight of 393.80 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
PubChem CID86585419
Molecular FormulaC14H7ClF3NO3S2
Molecular Weight393.80 g/mol
Exact Mass392.95
IUPAC Name[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)C(F)(F)F
InChIInChI=1S/C14H7ClF3NO3S2/c15-9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)23-19-13)22-24(20,21)14(16,17)18/h1-7H
InChIKeyFEOPBEVCAKPUTA-UHFFFAOYSA-N
XLogP4.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.85
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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Related Compounds

3-(4-chlorophenyl)-1,2-benzothiazol-6-ol
CID 135847954
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
CID 174831826
3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-ol
CID 135847955
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
CID 86625612
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
CID 12614602
1,3-benzothiazol-5-yl trifluoromethanesulfonate
CID 142781273
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate (CID 86585419) is [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(-c3ccc(Cl)cc3)nsc2c1)C(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The InChIKey is FEOPBEVCAKPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO3S2/c15-9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)23-19-13)22-24(20,21)14(16,17)18/h1-7H.
What are the key properties of [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate has a molecular weight of 393.80 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).