methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane

C12H15F3NO4PS — CID 154137626

IUPACmethyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane
SMILESCC(C)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3NO4PS/c1-8(2)7-19-21(3,22)20-9-4-5-11(16(17)18)10(6-9)12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyKMCIRLICOAFDJE-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.60
Rot. Bonds6

About methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane

methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane (PubChem CID 154137626) has the molecular formula C12H15F3NO4PS and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namemethyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane
PubChem CID154137626
Molecular FormulaC12H15F3NO4PS
Molecular Weight357.29 g/mol
Exact Mass357.04
IUPAC Namemethyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane
SMILESCC(C)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3NO4PS/c1-8(2)7-19-21(3,22)20-9-4-5-11(16(17)18)10(6-9)12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyKMCIRLICOAFDJE-UHFFFAOYSA-N
XLogP4.60
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane (CID 154137626) is methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane is CC(C)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane?
The InChIKey is KMCIRLICOAFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3NO4PS/c1-8(2)7-19-21(3,22)20-9-4-5-11(16(17)18)10(6-9)12(13,14)15/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane?
methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane has a molecular weight of 357.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 154137626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).