(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate

C8H3F4NO3S2 — CID 130153425

IUPAC(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2ccc(F)cc12)C(F)(F)F
InChIInChI=1S/C8H3F4NO3S2/c9-4-1-2-6-5(3-4)7(13-17-6)16-18(14,15)8(10,11)12/h1-3H
InChIKeyYEBKEBDJBMHPSP-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.66
Rot. Bonds2

About (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate

(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate (PubChem CID 130153425) has the molecular formula C8H3F4NO3S2 and a molecular weight of 301.24 g/mol. Its IUPAC name is (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
PubChem CID130153425
Molecular FormulaC8H3F4NO3S2
Molecular Weight301.24 g/mol
Exact Mass300.95
IUPAC Name(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2ccc(F)cc12)C(F)(F)F
InChIInChI=1S/C8H3F4NO3S2/c9-4-1-2-6-5(3-4)7(13-17-6)16-18(14,15)8(10,11)12/h1-3H
InChIKeyYEBKEBDJBMHPSP-UHFFFAOYSA-N
XLogP2.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.66
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

1,2-Benzothiazol-3-yl trifluoromethanesulfonate
CID 18959454
Trifluoro-methanesulfonic acid 3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yl ester
CID 57428077
3-(Fluoromethoxy)-1,2-benzothiazole
CID 139613345
(6-Bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
CID 146289365
1,2-Benzothiazol-6-yl trifluoromethanesulfonate
CID 156476478
1,2-Benzothiazol-4-yl trifluoromethanesulfonate
CID 166080603
(4,5-Diphenyl-1,2-thiazol-3-yl) trifluoromethanesulfonate
CID 16221787
Sodium benzo[d]isothiazol-3-olate
CID 102401883
Lithium 1,2-benzothiazol-3-olate
CID 170839090
1,2-Benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
CID 54014330
1,2-Benzothiazol-3-yl methanesulfonate
CID 87605938
1,2-Benzothiazol-3-yl sulfino sulfite
CID 154385999

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate (CID 130153425) is (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1nsc2ccc(F)cc12)C(F)(F)F.
What is the InChIKey of (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The InChIKey is YEBKEBDJBMHPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO3S2/c9-4-1-2-6-5(3-4)7(13-17-6)16-18(14,15)8(10,11)12/h1-3H.
What are the key properties of (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
(5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate has a molecular weight of 301.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130153425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).