butylsulfonyl propanoate

C7H14O4S — CID 87952158

IUPACbutylsulfonyl propanoate
SMILESCCCCS(=O)(=O)OC(=O)CC
InChIInChI=1S/C7H14O4S/c1-3-5-6-12(9,10)11-7(8)4-2/h3-6H2,1-2H3
InChIKeyJJGCCQSGGAKUSY-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.07
Rot. Bonds5

About butylsulfonyl propanoate

butylsulfonyl propanoate (PubChem CID 87952158) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is butylsulfonyl propanoate.

Molecular Properties

Compound Namebutylsulfonyl propanoate
PubChem CID87952158
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namebutylsulfonyl propanoate
SMILESCCCCS(=O)(=O)OC(=O)CC
InChIInChI=1S/C7H14O4S/c1-3-5-6-12(9,10)11-7(8)4-2/h3-6H2,1-2H3
InChIKeyJJGCCQSGGAKUSY-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butylsulfonyl propanoate 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 butylsulfonyl propanoate?
The IUPAC name of butylsulfonyl propanoate (CID 87952158) is butylsulfonyl propanoate.
What is the SMILES notation for butylsulfonyl propanoate?
The canonical SMILES for butylsulfonyl propanoate is CCCCS(=O)(=O)OC(=O)CC.
What is the InChIKey of butylsulfonyl propanoate?
The InChIKey is JJGCCQSGGAKUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-5-6-12(9,10)11-7(8)4-2/h3-6H2,1-2H3.
What are the key properties of butylsulfonyl propanoate?
butylsulfonyl propanoate has a molecular weight of 194.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfonyl propanoate is sourced from PubChem (CID 87952158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).