3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane

C8H12F5N3O9S3 — CID 163427846

IUPAC3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F5N3O9S3/c9-7(10,11)27(21,22)16(18)28(23,24)8(12,13)26(19,20)15-3-2-14-5-1-4-25-6(5)17/h5,14-16H,1-4H2
InChIKeyAOBAFBHTBHJHAB-UHFFFAOYSA-N
MW485.39 g/mol
LogP-3.08
Rot. Bonds9

About 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane

3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane (PubChem CID 163427846) has the molecular formula C8H12F5N3O9S3 and a molecular weight of 485.39 g/mol. Its IUPAC name is 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane.

Molecular Properties

Compound Name3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane
PubChem CID163427846
Molecular FormulaC8H12F5N3O9S3
Molecular Weight485.39 g/mol
Exact Mass484.97
IUPAC Name3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F5N3O9S3/c9-7(10,11)27(21,22)16(18)28(23,24)8(12,13)26(19,20)15-3-2-14-5-1-4-25-6(5)17/h5,14-16H,1-4H2
InChIKeyAOBAFBHTBHJHAB-UHFFFAOYSA-N
XLogP-3.08
TPSA180.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 5-3.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane?
The IUPAC name of 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane (CID 163427846) is 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane.
What is the SMILES notation for 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane?
The canonical SMILES for 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane is O=C1OCCC1NCCNS(=O)(=O)C(F)(F)S(=O)(=O)[NH+]([O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane?
The InChIKey is AOBAFBHTBHJHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N3O9S3/c9-7(10,11)27(21,22)16(18)28(23,24)8(12,13)26(19,20)15-3-2-14-5-1-4-25-6(5)17/h5,14-16H,1-4H2.
What are the key properties of 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane?
3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane has a molecular weight of 485.39 g/mol, XLogP of -3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane is sourced from PubChem (CID 163427846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).