4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid

C16H31F2NO5S2 — CID 89153504

IUPAC4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O
InChIInChI=1S/C16H31F2NO5S2/c1-7-12(16(17,18)13(8-2)26(22,23)24)25(20,21)19-14(3,4)10-9-11-15(19,5)6/h12-13H,7-11H2,1-6H3,(H,22,23,24)
InChIKeyMSXKFMGKSZBDSW-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.44
Rot. Bonds7

About 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid

4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid (PubChem CID 89153504) has the molecular formula C16H31F2NO5S2 and a molecular weight of 419.56 g/mol. Its IUPAC name is 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid
PubChem CID89153504
Molecular FormulaC16H31F2NO5S2
Molecular Weight419.56 g/mol
Exact Mass419.16
IUPAC Name4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O
InChIInChI=1S/C16H31F2NO5S2/c1-7-12(16(17,18)13(8-2)26(22,23)24)25(20,21)19-14(3,4)10-9-11-15(19,5)6/h12-13H,7-11H2,1-6H3,(H,22,23,24)
InChIKeyMSXKFMGKSZBDSW-UHFFFAOYSA-N
XLogP3.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.44
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 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid (CID 89153504) is 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid is CCC(C(F)(F)C(CC)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid?
The InChIKey is MSXKFMGKSZBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2NO5S2/c1-7-12(16(17,18)13(8-2)26(22,23)24)25(20,21)19-14(3,4)10-9-11-15(19,5)6/h12-13H,7-11H2,1-6H3,(H,22,23,24).
What are the key properties of 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid?
4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid has a molecular weight of 419.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).