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

C9H4F5NO4S2 — CID 87088453

IUPAC[4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2cccc(OC(F)F)c12)C(F)(F)F
InChIInChI=1S/C9H4F5NO4S2/c10-8(11)18-4-2-1-3-5-6(4)7(15-20-5)19-21(16,17)9(12,13)14/h1-3,8H
InChIKeyMRKYMFAXEATZJD-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.13
Rot. Bonds4

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

[4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate (PubChem CID 87088453) has the molecular formula C9H4F5NO4S2 and a molecular weight of 349.26 g/mol. Its IUPAC name is [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate
PubChem CID87088453
Molecular FormulaC9H4F5NO4S2
Molecular Weight349.26 g/mol
Exact Mass348.95
IUPAC Name[4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2cccc(OC(F)F)c12)C(F)(F)F
InChIInChI=1S/C9H4F5NO4S2/c10-8(11)18-4-2-1-3-5-6(4)7(15-20-5)19-21(16,17)9(12,13)14/h1-3,8H
InChIKeyMRKYMFAXEATZJD-UHFFFAOYSA-N
XLogP3.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate (CID 87088453) is [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1nsc2cccc(OC(F)F)c12)C(F)(F)F.
What is the InChIKey of [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate?
The InChIKey is MRKYMFAXEATZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NO4S2/c10-8(11)18-4-2-1-3-5-6(4)7(15-20-5)19-21(16,17)9(12,13)14/h1-3,8H.
What are the key properties of [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate?
[4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate has a molecular weight of 349.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-1,2-benzothiazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87088453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).