1-amino-2,4,4-trimethylpentane-2-sulfonic acid

C8H19NO3S — CID 50907415

IUPAC1-amino-2,4,4-trimethylpentane-2-sulfonic acid
SMILESCC(C)(C)CC(C)(CN)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-7(2,3)5-8(4,6-9)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12)
InChIKeyOETVOBQZNKXBTI-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.03
Rot. Bonds3

About 1-amino-2,4,4-trimethylpentane-2-sulfonic acid

1-amino-2,4,4-trimethylpentane-2-sulfonic acid (PubChem CID 50907415) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-amino-2,4,4-trimethylpentane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-2,4,4-trimethylpentane-2-sulfonic acid
PubChem CID50907415
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name1-amino-2,4,4-trimethylpentane-2-sulfonic acid
SMILESCC(C)(C)CC(C)(CN)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-7(2,3)5-8(4,6-9)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12)
InChIKeyOETVOBQZNKXBTI-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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 1-amino-2,4,4-trimethylpentane-2-sulfonic acid?
The IUPAC name of 1-amino-2,4,4-trimethylpentane-2-sulfonic acid (CID 50907415) is 1-amino-2,4,4-trimethylpentane-2-sulfonic acid.
What is the SMILES notation for 1-amino-2,4,4-trimethylpentane-2-sulfonic acid?
The canonical SMILES for 1-amino-2,4,4-trimethylpentane-2-sulfonic acid is CC(C)(C)CC(C)(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-2,4,4-trimethylpentane-2-sulfonic acid?
The InChIKey is OETVOBQZNKXBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-7(2,3)5-8(4,6-9)13(10,11)12/h5-6,9H2,1-4H3,(H,10,11,12).
What are the key properties of 1-amino-2,4,4-trimethylpentane-2-sulfonic acid?
1-amino-2,4,4-trimethylpentane-2-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,4,4-trimethylpentane-2-sulfonic acid is sourced from PubChem (CID 50907415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).