[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C11H7F3N2O4S2 — CID 90843100

IUPAC[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cccc(-c2nccs2)c1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O4S2/c12-11(13,14)10(17)20-16-22(18,19)8-3-1-2-7(6-8)9-15-4-5-21-9/h1-6,16H
InChIKeyQEKDWCJBNXCSIA-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.11
Rot. Bonds4

About [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 90843100) has the molecular formula C11H7F3N2O4S2 and a molecular weight of 352.32 g/mol. Its IUPAC name is [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID90843100
Molecular FormulaC11H7F3N2O4S2
Molecular Weight352.32 g/mol
Exact Mass351.98
IUPAC Name[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cccc(-c2nccs2)c1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O4S2/c12-11(13,14)10(17)20-16-22(18,19)8-3-1-2-7(6-8)9-15-4-5-21-9/h1-6,16H
InChIKeyQEKDWCJBNXCSIA-UHFFFAOYSA-N
XLogP2.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 90843100) is [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)c1cccc(-c2nccs2)c1)C(F)(F)F.
What is the InChIKey of [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is QEKDWCJBNXCSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S2/c12-11(13,14)10(17)20-16-22(18,19)8-3-1-2-7(6-8)9-15-4-5-21-9/h1-6,16H.
What are the key properties of [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
[[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 352.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1,3-thiazol-2-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90843100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).