5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid

C15H29F2NO5S2 — CID 89153481

IUPAC5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCCCC1)S(=O)(=O)O
InChIInChI=1S/C15H29F2NO5S2/c1-4-13(24(19,20)21)15(16,17)14(3,5-2)25(22,23)18-11-9-7-6-8-10-12-18/h13H,4-12H2,1-3H3,(H,19,20,21)
InChIKeyKKEXFWFRKMDJOH-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.05
Rot. Bonds7

About 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid

5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid (PubChem CID 89153481) has the molecular formula C15H29F2NO5S2 and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
PubChem CID89153481
Molecular FormulaC15H29F2NO5S2
Molecular Weight405.53 g/mol
Exact Mass405.15
IUPAC Name5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCCCC1)S(=O)(=O)O
InChIInChI=1S/C15H29F2NO5S2/c1-4-13(24(19,20)21)15(16,17)14(3,5-2)25(22,23)18-11-9-7-6-8-10-12-18/h13H,4-12H2,1-3H3,(H,19,20,21)
InChIKeyKKEXFWFRKMDJOH-UHFFFAOYSA-N
XLogP3.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.05
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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Related Compounds

4,4-difluoro-3-methyl-5-morpholin-4-ylsulfonylheptane-3-sulfonic acid
CID 89233419
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
CID 118052248
1-fluoro-2,3-dimethyl-3-morpholin-4-ylsulfonylpentane-2-sulfonic acid
CID 126656707
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
1-(7-methyltetradecan-7-ylsulfonyl)piperidine
CID 146587233
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
piperidine-1-sulfonic acid
CID 558632
4-deuterio-1-(trifluoromethylsulfonyl)piperidine
CID 175981721
4,4-difluoro-3,5-dimethyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)sulfonylhexane-3-sulfonic acid
CID 90718718
1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol
CID 134101402
N-(1-amino-2-methylbutan-2-yl)azepane-1-sulfonamide
CID 61136006

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The IUPAC name of 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid (CID 89153481) is 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid.
What is the SMILES notation for 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The canonical SMILES for 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCCCC1)S(=O)(=O)O.
What is the InChIKey of 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid?
The InChIKey is KKEXFWFRKMDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2NO5S2/c1-4-13(24(19,20)21)15(16,17)14(3,5-2)25(22,23)18-11-9-7-6-8-10-12-18/h13H,4-12H2,1-3H3,(H,19,20,21).
What are the key properties of 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid?
5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid has a molecular weight of 405.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid is sourced from PubChem (CID 89153481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).