difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid

C11H21F2NO5S2 — CID 118200321

IUPACdifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid
SMILESCCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C11H21F2NO5S2/c1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19/h9H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyAYSUZGKLSKARLU-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.90
Rot. Bonds5

About difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid

difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid (PubChem CID 118200321) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid
PubChem CID118200321
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Namedifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid
SMILESCCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C11H21F2NO5S2/c1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19/h9H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyAYSUZGKLSKARLU-UHFFFAOYSA-N
XLogP1.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid?
The IUPAC name of difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid (CID 118200321) is difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid.
What is the SMILES notation for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid?
The canonical SMILES for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid is CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid?
The InChIKey is AYSUZGKLSKARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19/h9H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid?
difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid is sourced from PubChem (CID 118200321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).