4-(4-sulfobutylamino)butane-1-sulfonic acid

C8H19NO6S2 — CID 18956884

IUPAC4-(4-sulfobutylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO6S2/c10-16(11,12)7-3-1-5-9-6-2-4-8-17(13,14)15/h9H,1-8H2,(H,10,11,12)(H,13,14,15)
InChIKeyWINZYLWGDYEJFI-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.09
Rot. Bonds10

About 4-(4-sulfobutylamino)butane-1-sulfonic acid

4-(4-sulfobutylamino)butane-1-sulfonic acid (PubChem CID 18956884) has the molecular formula C8H19NO6S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(4-sulfobutylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-sulfobutylamino)butane-1-sulfonic acid
PubChem CID18956884
Molecular FormulaC8H19NO6S2
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC Name4-(4-sulfobutylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO6S2/c10-16(11,12)7-3-1-5-9-6-2-4-8-17(13,14)15/h9H,1-8H2,(H,10,11,12)(H,13,14,15)
InChIKeyWINZYLWGDYEJFI-UHFFFAOYSA-N
XLogP-0.09
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(4-sulfobutylamino)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfobutylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(4-sulfobutylamino)butane-1-sulfonic acid (CID 18956884) is 4-(4-sulfobutylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-sulfobutylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-sulfobutylamino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNCCCCS(=O)(=O)O.
What is the InChIKey of 4-(4-sulfobutylamino)butane-1-sulfonic acid?
The InChIKey is WINZYLWGDYEJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2/c10-16(11,12)7-3-1-5-9-6-2-4-8-17(13,14)15/h9H,1-8H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-(4-sulfobutylamino)butane-1-sulfonic acid?
4-(4-sulfobutylamino)butane-1-sulfonic acid has a molecular weight of 289.38 g/mol, XLogP of -0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfobutylamino)butane-1-sulfonic acid is sourced from PubChem (CID 18956884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).