difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid

C11H19F2NO8S2 — CID 121357194

IUPACdifluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid
SMILESCCC(C)C(=O)OC1CCN(OS(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C11H19F2NO8S2/c1-3-8(2)10(15)21-9-4-6-14(7-5-9)22-24(19,20)11(12,13)23(16,17)18/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCECFYQDSUHFXLQ-UHFFFAOYSA-N
MW395.40 g/mol
LogP0.74
Rot. Bonds7

About difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid

difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid (PubChem CID 121357194) has the molecular formula C11H19F2NO8S2 and a molecular weight of 395.40 g/mol. Its IUPAC name is difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid
PubChem CID121357194
Molecular FormulaC11H19F2NO8S2
Molecular Weight395.40 g/mol
Exact Mass395.05
IUPAC Namedifluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid
SMILESCCC(C)C(=O)OC1CCN(OS(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C11H19F2NO8S2/c1-3-8(2)10(15)21-9-4-6-14(7-5-9)22-24(19,20)11(12,13)23(16,17)18/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCECFYQDSUHFXLQ-UHFFFAOYSA-N
XLogP0.74
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid?
The IUPAC name of difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid (CID 121357194) is difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid.
What is the SMILES notation for difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid?
The canonical SMILES for difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid is CCC(C)C(=O)OC1CCN(OS(=O)(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid?
The InChIKey is CECFYQDSUHFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO8S2/c1-3-8(2)10(15)21-9-4-6-14(7-5-9)22-24(19,20)11(12,13)23(16,17)18/h8-9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid?
difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid has a molecular weight of 395.40 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid is sourced from PubChem (CID 121357194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).