3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid

C7H15F2NO3S — CID 11644315

IUPAC3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
SMILESCC(C)CC(N)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H15F2NO3S/c1-5(2)3-6(10)4-7(8,9)14(11,12)13/h5-6H,3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyGLEBLHYQFMSLRA-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.23
Rot. Bonds5

About 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid

3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid (PubChem CID 11644315) has the molecular formula C7H15F2NO3S and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
PubChem CID11644315
Molecular FormulaC7H15F2NO3S
Molecular Weight231.26 g/mol
Exact Mass231.07
IUPAC Name3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
SMILESCC(C)CC(N)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H15F2NO3S/c1-5(2)3-6(10)4-7(8,9)14(11,12)13/h5-6H,3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyGLEBLHYQFMSLRA-UHFFFAOYSA-N
XLogP1.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The IUPAC name of 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid (CID 11644315) is 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The canonical SMILES for 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid is CC(C)CC(N)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The InChIKey is GLEBLHYQFMSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NO3S/c1-5(2)3-6(10)4-7(8,9)14(11,12)13/h5-6H,3-4,10H2,1-2H3,(H,11,12,13).
What are the key properties of 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid has a molecular weight of 231.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid is sourced from PubChem (CID 11644315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).