3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid

C12H25NO5S — CID 88830100

IUPAC3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
SMILESCCCCN(CCCC)CC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-4-6-8-13(9-7-5-2)10-11(12(14)18-3)19(15,16)17/h11H,4-10H2,1-3H3,(H,15,16,17)
InChIKeySIRJBJGPARKYFB-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.32
Rot. Bonds10

About 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid

3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (PubChem CID 88830100) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
PubChem CID88830100
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
SMILESCCCCN(CCCC)CC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-4-6-8-13(9-7-5-2)10-11(12(14)18-3)19(15,16)17/h11H,4-10H2,1-3H3,(H,15,16,17)
InChIKeySIRJBJGPARKYFB-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The IUPAC name of 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (CID 88830100) is 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is CCCCN(CCCC)CC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The InChIKey is SIRJBJGPARKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5S/c1-4-6-8-13(9-7-5-2)10-11(12(14)18-3)19(15,16)17/h11H,4-10H2,1-3H3,(H,15,16,17).
What are the key properties of 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid has a molecular weight of 295.40 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 88830100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).