propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate

C15H18F3NO5S — CID 174116849

IUPACpropan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
SMILESCC(C)OC(=O)C(=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C15H18F3NO5S/c1-9(2)13(14(20)23-10(3)4)19-24-25(21,22)12-7-5-11(6-8-12)15(16,17)18/h5-10H,1-4H3
InChIKeyPEGCDJYISWAWON-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.37
Rot. Bonds6

About propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate

propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate (PubChem CID 174116849) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
PubChem CID174116849
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Namepropan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
SMILESCC(C)OC(=O)C(=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C15H18F3NO5S/c1-9(2)13(14(20)23-10(3)4)19-24-25(21,22)12-7-5-11(6-8-12)15(16,17)18/h5-10H,1-4H3
InChIKeyPEGCDJYISWAWON-UHFFFAOYSA-N
XLogP3.37
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate?
The IUPAC name of propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate (CID 174116849) is propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate is CC(C)OC(=O)C(=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate?
The InChIKey is PEGCDJYISWAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-9(2)13(14(20)23-10(3)4)19-24-25(21,22)12-7-5-11(6-8-12)15(16,17)18/h5-10H,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate?
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate has a molecular weight of 381.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate is sourced from PubChem (CID 174116849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).