2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C16H24F5NO7S — CID 126658465

IUPAC2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C(=O)OC1(C)CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1)N(C)C
InChIInChI=1S/C16H24F5NO7S/c1-9(22(3)4)11(23)29-14(2)7-5-10(6-8-14)12(24)28-13(15(17,18)19)16(20,21)30(25,26)27/h9-10,13H,5-8H2,1-4H3,(H,25,26,27)
InChIKeyQAYWYUOWUQCZPA-UHFFFAOYSA-N
MW469.43 g/mol
LogP2.38
Rot. Bonds7

About 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 126658465) has the molecular formula C16H24F5NO7S and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID126658465
Molecular FormulaC16H24F5NO7S
Molecular Weight469.43 g/mol
Exact Mass469.12
IUPAC Name2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C(=O)OC1(C)CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1)N(C)C
InChIInChI=1S/C16H24F5NO7S/c1-9(22(3)4)11(23)29-14(2)7-5-10(6-8-14)12(24)28-13(15(17,18)19)16(20,21)30(25,26)27/h9-10,13H,5-8H2,1-4H3,(H,25,26,27)
InChIKeyQAYWYUOWUQCZPA-UHFFFAOYSA-N
XLogP2.38
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 126658465) is 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C(=O)OC1(C)CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1)N(C)C.
What is the InChIKey of 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is QAYWYUOWUQCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F5NO7S/c1-9(22(3)4)11(23)29-14(2)7-5-10(6-8-14)12(24)28-13(15(17,18)19)16(20,21)30(25,26)27/h9-10,13H,5-8H2,1-4H3,(H,25,26,27).
What are the key properties of 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 469.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 126658465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).