[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate

C20H16ClF6NO6S — CID 86645883

IUPAC[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C20H16ClF6NO6S/c1-10(13-5-4-12(8-14(13)21)34-35(31,32)20(25,26)27)18(30,19(22,23)24)11-3-6-15-16(7-11)33-9-17(29)28(15)2/h3-8,10,30H,9H2,1-2H3
InChIKeyALVSWYGTEGYVIK-UHFFFAOYSA-N
MW547.86 g/mol
LogP4.48
Rot. Bonds5

About [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate

[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86645883) has the molecular formula C20H16ClF6NO6S and a molecular weight of 547.86 g/mol. Its IUPAC name is [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID86645883
Molecular FormulaC20H16ClF6NO6S
Molecular Weight547.86 g/mol
Exact Mass547.03
IUPAC Name[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
InChIInChI=1S/C20H16ClF6NO6S/c1-10(13-5-4-12(8-14(13)21)34-35(31,32)20(25,26)27)18(30,19(22,23)24)11-3-6-15-16(7-11)33-9-17(29)28(15)2/h3-8,10,30H,9H2,1-2H3
InChIKeyALVSWYGTEGYVIK-UHFFFAOYSA-N
XLogP4.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate (CID 86645883) is [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate is CC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl)C(O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F.
What is the InChIKey of [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ALVSWYGTEGYVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6NO6S/c1-10(13-5-4-12(8-14(13)21)34-35(31,32)20(25,26)27)18(30,19(22,23)24)11-3-6-15-16(7-11)33-9-17(29)28(15)2/h3-8,10,30H,9H2,1-2H3.
What are the key properties of [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate?
[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 547.86 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86645883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).