[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C17H21F6NO5S — CID 90242783

IUPAC[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO5S/c1-15(2,3)29-14(25)24-13(9-28-30(4,26)27)7-10-5-11(16(18,19)20)8-12(6-10)17(21,22)23/h5-6,8,13H,7,9H2,1-4H3,(H,24,25)
InChIKeyOVOQTAJLSKSVHJ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.14
Rot. Bonds6

About [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 90242783) has the molecular formula C17H21F6NO5S and a molecular weight of 465.41 g/mol. Its IUPAC name is [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID90242783
Molecular FormulaC17H21F6NO5S
Molecular Weight465.41 g/mol
Exact Mass465.10
IUPAC Name[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO5S/c1-15(2,3)29-14(25)24-13(9-28-30(4,26)27)7-10-5-11(16(18,19)20)8-12(6-10)17(21,22)23/h5-6,8,13H,7,9H2,1-4H3,(H,24,25)
InChIKeyOVOQTAJLSKSVHJ-UHFFFAOYSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 90242783) is [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is OVOQTAJLSKSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO5S/c1-15(2,3)29-14(25)24-13(9-28-30(4,26)27)7-10-5-11(16(18,19)20)8-12(6-10)17(21,22)23/h5-6,8,13H,7,9H2,1-4H3,(H,24,25).
What are the key properties of [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 465.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 90242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).