(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate

C6H5F3N2O4S — CID 68755918

IUPAC(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O4S/c7-6(8,9)5(12)15-11-16(13,14)4-1-2-10-3-4/h1-3,10-11H
InChIKeyKTPHGNDXYXZAKN-UHFFFAOYSA-N
MW258.18 g/mol
LogP0.31
Rot. Bonds3

About (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate

(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 68755918) has the molecular formula C6H5F3N2O4S and a molecular weight of 258.18 g/mol. Its IUPAC name is (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID68755918
Molecular FormulaC6H5F3N2O4S
Molecular Weight258.18 g/mol
Exact Mass257.99
IUPAC Name(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O4S/c7-6(8,9)5(12)15-11-16(13,14)4-1-2-10-3-4/h1-3,10-11H
InChIKeyKTPHGNDXYXZAKN-UHFFFAOYSA-N
XLogP0.31
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate (CID 68755918) is (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)c1cc[nH]c1)C(F)(F)F.
What is the InChIKey of (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is KTPHGNDXYXZAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O4S/c7-6(8,9)5(12)15-11-16(13,14)4-1-2-10-3-4/h1-3,10-11H.
What are the key properties of (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate?
(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate has a molecular weight of 258.18 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68755918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).