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

C11H20F2NO5S2- — CID 123982039

IUPACdifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate
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)/p-1
InChIKeyAYSUZGKLSKARLU-UHFFFAOYSA-M
MW348.41 g/mol
LogP1.56
Rot. Bonds5

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

difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate (PubChem CID 123982039) has the molecular formula C11H20F2NO5S2- and a molecular weight of 348.41 g/mol. Its IUPAC name is difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate.

Molecular Properties

Compound Namedifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate
PubChem CID123982039
Molecular FormulaC11H20F2NO5S2-
Molecular Weight348.41 g/mol
Exact Mass348.08
IUPAC Namedifluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate
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)/p-1
InChIKeyAYSUZGKLSKARLU-UHFFFAOYSA-M
XLogP1.56
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]sulfonylmethanesulfonate?
The IUPAC name of difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate (CID 123982039) is difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate.
What is the SMILES notation for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate?
The canonical SMILES for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate 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]sulfonylmethanesulfonate?
The InChIKey is AYSUZGKLSKARLU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate?
difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate has a molecular weight of 348.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate is sourced from PubChem (CID 123982039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).