[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C17H23F3NO7S2- — CID 155602041

IUPAC[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(CC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)C(=O)OCCOC
InChIInChI=1S/C17H23F3NO7S2/c1-4-13(16(22)28-10-9-27-3)11-12(2)14-5-7-15(8-6-14)29(23,24)21-30(25,26)17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3/q-1
InChIKeyXKFBBMAFPRPGCL-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.31
Rot. Bonds11

About [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 155602041) has the molecular formula C17H23F3NO7S2- and a molecular weight of 474.50 g/mol. Its IUPAC name is [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID155602041
Molecular FormulaC17H23F3NO7S2-
Molecular Weight474.50 g/mol
Exact Mass474.09
IUPAC Name[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(CC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)C(=O)OCCOC
InChIInChI=1S/C17H23F3NO7S2/c1-4-13(16(22)28-10-9-27-3)11-12(2)14-5-7-15(8-6-14)29(23,24)21-30(25,26)17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3/q-1
InChIKeyXKFBBMAFPRPGCL-UHFFFAOYSA-N
XLogP3.31
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.31
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-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 155602041) is [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(CC(C)c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)C(=O)OCCOC.
What is the InChIKey of [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is XKFBBMAFPRPGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3NO7S2/c1-4-13(16(22)28-10-9-27-3)11-12(2)14-5-7-15(8-6-14)29(23,24)21-30(25,26)17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3/q-1.
What are the key properties of [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 474.50 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 155602041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).