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

C17H33F2NO5S2 — CID 90718718

IUPAC4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid
SMILESCCC(C)(C(F)(F)C(C)(C)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O
InChIInChI=1S/C17H33F2NO5S2/c1-9-16(8,27(23,24)25)17(18,19)15(6,7)26(21,22)20-13(2,3)11-10-12-14(20,4)5/h9-12H2,1-8H3,(H,23,24,25)
InChIKeyILZVRCVDNSEJQS-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.83
Rot. Bonds6

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

4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid (PubChem CID 90718718) has the molecular formula C17H33F2NO5S2 and a molecular weight of 433.58 g/mol. Its IUPAC name is 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid
PubChem CID90718718
Molecular FormulaC17H33F2NO5S2
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid
SMILESCCC(C)(C(F)(F)C(C)(C)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O
InChIInChI=1S/C17H33F2NO5S2/c1-9-16(8,27(23,24)25)17(18,19)15(6,7)26(21,22)20-13(2,3)11-10-12-14(20,4)5/h9-12H2,1-8H3,(H,23,24,25)
InChIKeyILZVRCVDNSEJQS-UHFFFAOYSA-N
XLogP3.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.83
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-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid (CID 90718718) is 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid is CCC(C)(C(F)(F)C(C)(C)S(=O)(=O)N1C(C)(C)CCCC1(C)C)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid?
The InChIKey is ILZVRCVDNSEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2NO5S2/c1-9-16(8,27(23,24)25)17(18,19)15(6,7)26(21,22)20-13(2,3)11-10-12-14(20,4)5/h9-12H2,1-8H3,(H,23,24,25).
What are the key properties of 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid?
4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid has a molecular weight of 433.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid is sourced from PubChem (CID 90718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).