3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

C10H17F3NO6S2- — CID 59503079

IUPAC3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h4-7H2,1-3H3/q-1
InChIKeyCYFLTHJESMRDME-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.91
Rot. Bonds8

About 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 59503079) has the molecular formula C10H17F3NO6S2- and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID59503079
Molecular FormulaC10H17F3NO6S2-
Molecular Weight368.38 g/mol
Exact Mass368.05
IUPAC Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h4-7H2,1-3H3/q-1
InChIKeyCYFLTHJESMRDME-UHFFFAOYSA-N
XLogP1.91
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 59503079) is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is CYFLTHJESMRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h4-7H2,1-3H3/q-1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 368.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 59503079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).