3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C12H17F9N2O6S3 — CID 123165592

IUPAC3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCCC1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O6S3/c1-2-8-4-3-6-23(7-5-8)32(28,29)11(17,18)9(13,14)10(15,16)30(24,25)22-31(26,27)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeyMXDAJBMLOURHPR-UHFFFAOYSA-N
MW552.46 g/mol
LogP2.42
Rot. Bonds8

About 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 123165592) has the molecular formula C12H17F9N2O6S3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID123165592
Molecular FormulaC12H17F9N2O6S3
Molecular Weight552.46 g/mol
Exact Mass552.01
IUPAC Name3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCCC1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O6S3/c1-2-8-4-3-6-23(7-5-8)32(28,29)11(17,18)9(13,14)10(15,16)30(24,25)22-31(26,27)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeyMXDAJBMLOURHPR-UHFFFAOYSA-N
XLogP2.42
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 123165592) is 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CCC1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is MXDAJBMLOURHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O6S3/c1-2-8-4-3-6-23(7-5-8)32(28,29)11(17,18)9(13,14)10(15,16)30(24,25)22-31(26,27)12(19,20)21/h8,22H,2-7H2,1H3.
What are the key properties of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 552.46 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 123165592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).