[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate

C18H14F3NO5S — CID 175997788

IUPAC[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate
SMILES[2H]C1(c2cccc(C(F)(F)F)c2)OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C18H14F3NO5S/c19-18(20,21)13-8-4-7-12(9-13)15-14(23)16(17(22)26-15)27-28(24,25)10-11-5-2-1-3-6-11/h1-9,15H,10,22H2/i15D
InChIKeyPLRFYKHCOKBGPL-RWFJLFJASA-N
MW414.38 g/mol
LogP3.02
Rot. Bonds5

About [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate

[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate (PubChem CID 175997788) has the molecular formula C18H14F3NO5S and a molecular weight of 414.38 g/mol. Its IUPAC name is [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate
PubChem CID175997788
Molecular FormulaC18H14F3NO5S
Molecular Weight414.38 g/mol
Exact Mass414.06
IUPAC Name[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate
SMILES[2H]C1(c2cccc(C(F)(F)F)c2)OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C18H14F3NO5S/c19-18(20,21)13-8-4-7-12(9-13)15-14(23)16(17(22)26-15)27-28(24,25)10-11-5-2-1-3-6-11/h1-9,15H,10,22H2/i15D
InChIKeyPLRFYKHCOKBGPL-RWFJLFJASA-N
XLogP3.02
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate?
The IUPAC name of [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate (CID 175997788) is [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate.
What is the SMILES notation for [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate?
The canonical SMILES for [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate is [2H]C1(c2cccc(C(F)(F)F)c2)OC(N)=C(OS(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate?
The InChIKey is PLRFYKHCOKBGPL-RWFJLFJASA-N. The full InChI is InChI=1S/C18H14F3NO5S/c19-18(20,21)13-8-4-7-12(9-13)15-14(23)16(17(22)26-15)27-28(24,25)10-11-5-2-1-3-6-11/h1-9,15H,10,22H2/i15D.
What are the key properties of [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate?
[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate has a molecular weight of 414.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate is sourced from PubChem (CID 175997788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).