(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate

C13H11F3N2O5S — CID 87928102

IUPAC(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate
SMILESNC(=O)CCOS(=O)(=O)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C13H11F3N2O5S/c14-13(15,16)9-6-12(20)18-10-2-1-7(5-8(9)10)24(21,22)23-4-3-11(17)19/h1-2,5-6H,3-4H2,(H2,17,19)(H,18,20)
InChIKeyRYLOBDPCHXKFAZ-UHFFFAOYSA-N
MW364.30 g/mol
LogP1.13
Rot. Bonds5

About (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate

(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate (PubChem CID 87928102) has the molecular formula C13H11F3N2O5S and a molecular weight of 364.30 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate
PubChem CID87928102
Molecular FormulaC13H11F3N2O5S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate
SMILESNC(=O)CCOS(=O)(=O)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C13H11F3N2O5S/c14-13(15,16)9-6-12(20)18-10-2-1-7(5-8(9)10)24(21,22)23-4-3-11(17)19/h1-2,5-6H,3-4H2,(H2,17,19)(H,18,20)
InChIKeyRYLOBDPCHXKFAZ-UHFFFAOYSA-N
XLogP1.13
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate?
The IUPAC name of (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate (CID 87928102) is (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate is NC(=O)CCOS(=O)(=O)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate?
The InChIKey is RYLOBDPCHXKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S/c14-13(15,16)9-6-12(20)18-10-2-1-7(5-8(9)10)24(21,22)23-4-3-11(17)19/h1-2,5-6H,3-4H2,(H2,17,19)(H,18,20).
What are the key properties of (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate?
(3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate has a molecular weight of 364.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-oxo-4-(trifluoromethyl)-1H-quinoline-6-sulfonate is sourced from PubChem (CID 87928102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).