[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

C14H18F3NO6S — CID 23404351

IUPAC[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO6S/c1-13(2,3)23-12(20)18-11(8-19)9-4-6-10(7-5-9)24-25(21,22)14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,18,20)
InChIKeyOWWORAGXQBCTMD-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.47
Rot. Bonds5

About [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 23404351) has the molecular formula C14H18F3NO6S and a molecular weight of 385.36 g/mol. Its IUPAC name is [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID23404351
Molecular FormulaC14H18F3NO6S
Molecular Weight385.36 g/mol
Exact Mass385.08
IUPAC Name[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO6S/c1-13(2,3)23-12(20)18-11(8-19)9-4-6-10(7-5-9)24-25(21,22)14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,18,20)
InChIKeyOWWORAGXQBCTMD-UHFFFAOYSA-N
XLogP2.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
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 [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (CID 23404351) is [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC(CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OWWORAGXQBCTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO6S/c1-13(2,3)23-12(20)18-11(8-19)9-4-6-10(7-5-9)24-25(21,22)14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,18,20).
What are the key properties of [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 385.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23404351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).