[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate

C16H18F2N2O5S — CID 170532217

IUPAC[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(=NOS(=O)(=O)C(F)(F)COC(=O)C(C)(C)CC)c1ccccc1
InChIInChI=1S/C16H18F2N2O5S/c1-5-15(2,3)14(21)24-11-16(17,18)26(22,23)25-20-13(19-4)12-9-7-6-8-10-12/h6-10H,5,11H2,1-3H3
InChIKeyUQYZPYHDVYAVKK-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.19
Rot. Bonds8

About [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate

[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate (PubChem CID 170532217) has the molecular formula C16H18F2N2O5S and a molecular weight of 388.39 g/mol. Its IUPAC name is [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate
PubChem CID170532217
Molecular FormulaC16H18F2N2O5S
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC Name[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(=NOS(=O)(=O)C(F)(F)COC(=O)C(C)(C)CC)c1ccccc1
InChIInChI=1S/C16H18F2N2O5S/c1-5-15(2,3)14(21)24-11-16(17,18)26(22,23)25-20-13(19-4)12-9-7-6-8-10-12/h6-10H,5,11H2,1-3H3
InChIKeyUQYZPYHDVYAVKK-UHFFFAOYSA-N
XLogP3.19
TPSA86.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate (CID 170532217) is [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate is [C-]#[N+]C(=NOS(=O)(=O)C(F)(F)COC(=O)C(C)(C)CC)c1ccccc1.
What is the InChIKey of [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate?
The InChIKey is UQYZPYHDVYAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O5S/c1-5-15(2,3)14(21)24-11-16(17,18)26(22,23)25-20-13(19-4)12-9-7-6-8-10-12/h6-10H,5,11H2,1-3H3.
What are the key properties of [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate?
[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate has a molecular weight of 388.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 170532217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).