methyl 2-azidosulfonyl-2,2-difluoroacetate

C3H3F2N3O4S — CID 12916791

IUPACmethyl 2-azidosulfonyl-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C3H3F2N3O4S/c1-12-2(9)3(4,5)13(10,11)8-7-6/h1H3
InChIKeyUPGSGTSKPUYQBB-UHFFFAOYSA-N
MW215.14 g/mol
LogP0.39
Rot. Bonds3

About methyl 2-azidosulfonyl-2,2-difluoroacetate

methyl 2-azidosulfonyl-2,2-difluoroacetate (PubChem CID 12916791) has the molecular formula C3H3F2N3O4S and a molecular weight of 215.14 g/mol. Its IUPAC name is methyl 2-azidosulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-azidosulfonyl-2,2-difluoroacetate
PubChem CID12916791
Molecular FormulaC3H3F2N3O4S
Molecular Weight215.14 g/mol
Exact Mass214.98
IUPAC Namemethyl 2-azidosulfonyl-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C3H3F2N3O4S/c1-12-2(9)3(4,5)13(10,11)8-7-6/h1H3
InChIKeyUPGSGTSKPUYQBB-UHFFFAOYSA-N
XLogP0.39
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-azidosulfonyl-2,2-difluoroacetate?
The IUPAC name of methyl 2-azidosulfonyl-2,2-difluoroacetate (CID 12916791) is methyl 2-azidosulfonyl-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-azidosulfonyl-2,2-difluoroacetate?
The canonical SMILES for methyl 2-azidosulfonyl-2,2-difluoroacetate is COC(=O)C(F)(F)S(=O)(=O)N=[N+]=[N-].
What is the InChIKey of methyl 2-azidosulfonyl-2,2-difluoroacetate?
The InChIKey is UPGSGTSKPUYQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2N3O4S/c1-12-2(9)3(4,5)13(10,11)8-7-6/h1H3.
What are the key properties of methyl 2-azidosulfonyl-2,2-difluoroacetate?
methyl 2-azidosulfonyl-2,2-difluoroacetate has a molecular weight of 215.14 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azidosulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 12916791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).