[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate

C13H8F3NO3S2 — CID 87945255

IUPAC[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C1\CSc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C13H8F3NO3S2/c14-13(15,16)22(18,19)20-17-10-7-21-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10+
InChIKeyJQKBJLQNCUFHKA-LICLKQGHSA-N
MW347.34 g/mol
LogP3.52
Rot. Bonds2

About [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate

[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate (PubChem CID 87945255) has the molecular formula C13H8F3NO3S2 and a molecular weight of 347.34 g/mol. Its IUPAC name is [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate
PubChem CID87945255
Molecular FormulaC13H8F3NO3S2
Molecular Weight347.34 g/mol
Exact Mass346.99
IUPAC Name[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C1\CSc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C13H8F3NO3S2/c14-13(15,16)22(18,19)20-17-10-7-21-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10+
InChIKeyJQKBJLQNCUFHKA-LICLKQGHSA-N
XLogP3.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate (CID 87945255) is [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate is O=S(=O)(O/N=C1\CSc2ccc3ccccc3c21)C(F)(F)F.
What is the InChIKey of [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate?
The InChIKey is JQKBJLQNCUFHKA-LICLKQGHSA-N. The full InChI is InChI=1S/C13H8F3NO3S2/c14-13(15,16)22(18,19)20-17-10-7-21-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10+.
What are the key properties of [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate?
[(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate has a molecular weight of 347.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-benzo[e][1]benzothiol-1-ylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 87945255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).