(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid

C7H15F2NO3S — CID 11535964

IUPAC(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
SMILESCC(C)C[C@H](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)/t6-/m0/s1
InChIKeyGLEBLHYQFMSLRA-LURJTMIESA-N
MW231.26 g/mol
LogP1.23
Rot. Bonds5

About (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid

(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid (PubChem CID 11535964) has the molecular formula C7H15F2NO3S and a molecular weight of 231.26 g/mol. Its IUPAC name is (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
PubChem CID11535964
Molecular FormulaC7H15F2NO3S
Molecular Weight231.26 g/mol
Exact Mass231.07
IUPAC Name(3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
SMILESCC(C)C[C@H](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)/t6-/m0/s1
InChIKeyGLEBLHYQFMSLRA-LURJTMIESA-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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Related Compounds

(3R)-3-amino-2,2-difluoro-5-methylhexane-1-sulfonic acid
CID 11499607
3-Amino-2,2-difluoro-5-methylhexane-1-sulfonic acid
CID 11528746
(3R)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11550269
(2R,3R)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11550270
(2R)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11586544
(3S)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11593718
(2S)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11622600
(3R)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
CID 11622750
3-Amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11629870
(2R,3S)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11637096
3-Amino-1,1-difluoro-5-methylhexane-1-sulfonic acid
CID 11644315
(2S,3R)-3-amino-2-fluoro-5-methylhexane-1-sulfonic acid
CID 11708314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The IUPAC name of (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid (CID 11535964) is (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The canonical SMILES for (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid is CC(C)C[C@H](N)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
The InChIKey is GLEBLHYQFMSLRA-LURJTMIESA-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)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid?
(3S)-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 (3S)-3-amino-1,1-difluoro-5-methylhexane-1-sulfonic acid is sourced from PubChem (CID 11535964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).