3-amino-2,2-dimethylhexane-3-sulfonic acid

C8H19NO3S — CID 141155845

IUPAC3-amino-2,2-dimethylhexane-3-sulfonic acid
SMILESCCCC(N)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-5-6-8(9,7(2,3)4)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12)
InChIKeyROROHXNBPFQYRB-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.38
Rot. Bonds3

About 3-amino-2,2-dimethylhexane-3-sulfonic acid

3-amino-2,2-dimethylhexane-3-sulfonic acid (PubChem CID 141155845) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-amino-2,2-dimethylhexane-3-sulfonic acid.

Molecular Properties

Compound Name3-amino-2,2-dimethylhexane-3-sulfonic acid
PubChem CID141155845
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name3-amino-2,2-dimethylhexane-3-sulfonic acid
SMILESCCCC(N)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-5-6-8(9,7(2,3)4)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12)
InChIKeyROROHXNBPFQYRB-UHFFFAOYSA-N
XLogP1.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.38
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

2-methylpentan-2-amine;sulfuric acid
CID 174200327
2-amino-2-propylpentane-1-sulfonic acid
CID 91619632
2-aminopropane-2-sulfonic acid
CID 18332427
CID 170307340
CID 170307340
1,1-diaminopropane-1-sulfonic acid
CID 87299428
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid
CID 174457152
1-amino-2-methylheptane-2-sulfonic acid
CID 86229774
12-(2-aminopropan-2-yl)-11,12-didecyldocosane-11-sulfonic acid
CID 87353892
2,3-dimethylbutane-2,3-diamine;sulfuric acid
CID 175026836
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethylhexane-3-sulfonic acid?
The IUPAC name of 3-amino-2,2-dimethylhexane-3-sulfonic acid (CID 141155845) is 3-amino-2,2-dimethylhexane-3-sulfonic acid.
What is the SMILES notation for 3-amino-2,2-dimethylhexane-3-sulfonic acid?
The canonical SMILES for 3-amino-2,2-dimethylhexane-3-sulfonic acid is CCCC(N)(C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 3-amino-2,2-dimethylhexane-3-sulfonic acid?
The InChIKey is ROROHXNBPFQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-5-6-8(9,7(2,3)4)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12).
What are the key properties of 3-amino-2,2-dimethylhexane-3-sulfonic acid?
3-amino-2,2-dimethylhexane-3-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethylhexane-3-sulfonic acid is sourced from PubChem (CID 141155845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).