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

C15H7F6NO3S2 — CID 57428077

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1)C(F)(F)F
InChIInChI=1S/C15H7F6NO3S2/c16-14(17,18)9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)26-22-13)25-27(23,24)15(19,20)21/h1-7H
InChIKeyOXMSERZXSGYDJW-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.21
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate (PubChem CID 57428077) has the molecular formula C15H7F6NO3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
PubChem CID57428077
Molecular FormulaC15H7F6NO3S2
Molecular Weight427.35 g/mol
Exact Mass426.98
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1)C(F)(F)F
InChIInChI=1S/C15H7F6NO3S2/c16-14(17,18)9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)26-22-13)25-27(23,24)15(19,20)21/h1-7H
InChIKeyOXMSERZXSGYDJW-UHFFFAOYSA-N
XLogP5.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.21
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

CID 18959454
CID 18959454
CID 22313952
CID 22313952
CID 57428076
CID 57428076
CID 86585419
CID 86585419
CID 135847953
CID 135847953
CID 135847955
CID 135847955
CID 156476478
CID 156476478
CID 174427528
CID 174427528
CID 130153425
CID 130153425
CID 136314428
CID 136314428
CID 136316433
CID 136316433
CID 136316820
CID 136316820

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate (CID 57428077) is [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1)C(F)(F)F.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
The InChIKey is OXMSERZXSGYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO3S2/c16-14(17,18)9-3-1-8(2-4-9)13-11-6-5-10(7-12(11)26-22-13)25-27(23,24)15(19,20)21/h1-7H.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate?
[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate has a molecular weight of 427.35 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57428077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).