[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate

C14H12F3NO5S — CID 122472899

IUPAC[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1cc2ccccc2oc1=O)C(F)(F)F
InChIInChI=1S/C14H12F3NO5S/c1-2-7-24(20,21)23-18-12(14(15,16)17)10-8-9-5-3-4-6-11(9)22-13(10)19/h3-6,8H,2,7H2,1H3/b18-12+
InChIKeyUMPFWRXEIDHZML-LDADJPATSA-N
MW363.31 g/mol
LogP2.82
Rot. Bonds5

About [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate

[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate (PubChem CID 122472899) has the molecular formula C14H12F3NO5S and a molecular weight of 363.31 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate
PubChem CID122472899
Molecular FormulaC14H12F3NO5S
Molecular Weight363.31 g/mol
Exact Mass363.04
IUPAC Name[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1cc2ccccc2oc1=O)C(F)(F)F
InChIInChI=1S/C14H12F3NO5S/c1-2-7-24(20,21)23-18-12(14(15,16)17)10-8-9-5-3-4-6-11(9)22-13(10)19/h3-6,8H,2,7H2,1H3/b18-12+
InChIKeyUMPFWRXEIDHZML-LDADJPATSA-N
XLogP2.82
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate
CID 122472910
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate
CID 134166106
1-benzofuran-2-yl ethanesulfonate
CID 143690561
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate (CID 122472899) is [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(\c1cc2ccccc2oc1=O)C(F)(F)F.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The InChIKey is UMPFWRXEIDHZML-LDADJPATSA-N. The full InChI is InChI=1S/C14H12F3NO5S/c1-2-7-24(20,21)23-18-12(14(15,16)17)10-8-9-5-3-4-6-11(9)22-13(10)19/h3-6,8H,2,7H2,1H3/b18-12+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate?
[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate has a molecular weight of 363.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 122472899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).