3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

C11H21F3NO5S2- — CID 162483335

IUPAC3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(C)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H21F3NO5S2/c1-5-10(3,4)9(2)20-7-6-8-21(16,17)15-22(18,19)11(12,13)14/h9H,5-8H2,1-4H3/q-1
InChIKeyGEDJHYXYJZAKMG-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.77
Rot. Bonds9

About 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 162483335) has the molecular formula C11H21F3NO5S2- and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID162483335
Molecular FormulaC11H21F3NO5S2-
Molecular Weight368.42 g/mol
Exact Mass368.08
IUPAC Name3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(C)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H21F3NO5S2/c1-5-10(3,4)9(2)20-7-6-8-21(16,17)15-22(18,19)11(12,13)14/h9H,5-8H2,1-4H3/q-1
InChIKeyGEDJHYXYJZAKMG-UHFFFAOYSA-N
XLogP2.77
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 162483335) is 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(C)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is GEDJHYXYJZAKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3NO5S2/c1-5-10(3,4)9(2)20-7-6-8-21(16,17)15-22(18,19)11(12,13)14/h9H,5-8H2,1-4H3/q-1.
What are the key properties of 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 368.42 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpentan-2-yloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 162483335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).