[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C16H21F3NO7S2- — CID 140789669

IUPAC[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)27-11-5-10-26-12-6-8-13(9-7-12)28(22,23)20-29(24,25)16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1
InChIKeyQNGOCZKWTSXKCM-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.35
Rot. Bonds10

About [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140789669) has the molecular formula C16H21F3NO7S2- and a molecular weight of 460.47 g/mol. Its IUPAC name is [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140789669
Molecular FormulaC16H21F3NO7S2-
Molecular Weight460.47 g/mol
Exact Mass460.07
IUPAC Name[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)27-11-5-10-26-12-6-8-13(9-7-12)28(22,23)20-29(24,25)16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1
InChIKeyQNGOCZKWTSXKCM-UHFFFAOYSA-N
XLogP3.35
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140789669) is [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is QNGOCZKWTSXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)27-11-5-10-26-12-6-8-13(9-7-12)28(22,23)20-29(24,25)16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1.
What are the key properties of [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 460.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140789669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).