2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid

C8H18AsNO5S — CID 15667152

IUPAC2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid
SMILESC[As](C)(=O)CCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18AsNO5S/c1-9(2,12)5-3-4-8(11)10-6-7-16(13,14)15/h3-7H2,1-2H3,(H,10,11)(H,13,14,15)
InChIKeyMIIPGSQQWDOLAZ-UHFFFAOYSA-N
MW315.22 g/mol
LogP0.41
Rot. Bonds7

About 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid

2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid (PubChem CID 15667152) has the molecular formula C8H18AsNO5S and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid
PubChem CID15667152
Molecular FormulaC8H18AsNO5S
Molecular Weight315.22 g/mol
Exact Mass315.01
IUPAC Name2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid
SMILESC[As](C)(=O)CCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18AsNO5S/c1-9(2,12)5-3-4-8(11)10-6-7-16(13,14)15/h3-7H2,1-2H3,(H,10,11)(H,13,14,15)
InChIKeyMIIPGSQQWDOLAZ-UHFFFAOYSA-N
XLogP0.41
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic 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 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid (CID 15667152) is 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid is C[As](C)(=O)CCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid?
The InChIKey is MIIPGSQQWDOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18AsNO5S/c1-9(2,12)5-3-4-8(11)10-6-7-16(13,14)15/h3-7H2,1-2H3,(H,10,11)(H,13,14,15).
What are the key properties of 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid?
2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid has a molecular weight of 315.22 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid is sourced from PubChem (CID 15667152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).