1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C10H12F9N3O8S3 — CID 123931145

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F9N3O8S3/c11-7(12,9(15,16)32(26,27)22-33(28,29)10(17,18)19)8(13,14)31(24,25)21-3-2-20-5-1-4-30-6(5)23/h5,20-22H,1-4H2
InChIKeyKIQHZFYIHXDNRY-UHFFFAOYSA-N
MW569.40 g/mol
LogP-0.60
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 123931145) has the molecular formula C10H12F9N3O8S3 and a molecular weight of 569.40 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID123931145
Molecular FormulaC10H12F9N3O8S3
Molecular Weight569.40 g/mol
Exact Mass568.96
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F9N3O8S3/c11-7(12,9(15,16)32(26,27)22-33(28,29)10(17,18)19)8(13,14)31(24,25)21-3-2-20-5-1-4-30-6(5)23/h5,20-22H,1-4H2
InChIKeyKIQHZFYIHXDNRY-UHFFFAOYSA-N
XLogP-0.60
TPSA164.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 123931145) is 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is O=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is KIQHZFYIHXDNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9N3O8S3/c11-7(12,9(15,16)32(26,27)22-33(28,29)10(17,18)19)8(13,14)31(24,25)21-3-2-20-5-1-4-30-6(5)23/h5,20-22H,1-4H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 569.40 g/mol, XLogP of -0.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 123931145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).