3-(2-methoxybutylamino)propane-1-sulfonate

C8H18NO4S- — CID 123193952

IUPAC3-(2-methoxybutylamino)propane-1-sulfonate
SMILESCCC(CNCCCS(=O)(=O)[O-])OC
InChIInChI=1S/C8H19NO4S/c1-3-8(13-2)7-9-5-4-6-14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)/p-1
InChIKeyMDJPJWAKHUGARG-UHFFFAOYSA-M
MW224.30 g/mol
LogP-0.06
Rot. Bonds8

About 3-(2-methoxybutylamino)propane-1-sulfonate

3-(2-methoxybutylamino)propane-1-sulfonate (PubChem CID 123193952) has the molecular formula C8H18NO4S- and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(2-methoxybutylamino)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methoxybutylamino)propane-1-sulfonate
PubChem CID123193952
Molecular FormulaC8H18NO4S-
Molecular Weight224.30 g/mol
Exact Mass224.10
IUPAC Name3-(2-methoxybutylamino)propane-1-sulfonate
SMILESCCC(CNCCCS(=O)(=O)[O-])OC
InChIInChI=1S/C8H19NO4S/c1-3-8(13-2)7-9-5-4-6-14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)/p-1
InChIKeyMDJPJWAKHUGARG-UHFFFAOYSA-M
XLogP-0.06
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxybutylamino)propane-1-sulfonate?
The IUPAC name of 3-(2-methoxybutylamino)propane-1-sulfonate (CID 123193952) is 3-(2-methoxybutylamino)propane-1-sulfonate.
What is the SMILES notation for 3-(2-methoxybutylamino)propane-1-sulfonate?
The canonical SMILES for 3-(2-methoxybutylamino)propane-1-sulfonate is CCC(CNCCCS(=O)(=O)[O-])OC.
What is the InChIKey of 3-(2-methoxybutylamino)propane-1-sulfonate?
The InChIKey is MDJPJWAKHUGARG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO4S/c1-3-8(13-2)7-9-5-4-6-14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)/p-1.
What are the key properties of 3-(2-methoxybutylamino)propane-1-sulfonate?
3-(2-methoxybutylamino)propane-1-sulfonate has a molecular weight of 224.30 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxybutylamino)propane-1-sulfonate is sourced from PubChem (CID 123193952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).