3-propoxybutane-1-sulfonate

C7H15O4S- — CID 19880008

IUPAC3-propoxybutane-1-sulfonate
SMILESCCCOC(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)/p-1
InChIKeyHUZAFOMUFFVCDF-UHFFFAOYSA-M
MW195.26 g/mol
LogP0.74
Rot. Bonds6

About 3-propoxybutane-1-sulfonate

3-propoxybutane-1-sulfonate (PubChem CID 19880008) has the molecular formula C7H15O4S- and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-propoxybutane-1-sulfonate.

Molecular Properties

Compound Name3-propoxybutane-1-sulfonate
PubChem CID19880008
Molecular FormulaC7H15O4S-
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name3-propoxybutane-1-sulfonate
SMILESCCCOC(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)/p-1
InChIKeyHUZAFOMUFFVCDF-UHFFFAOYSA-M
XLogP0.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-propoxybutane-1-sulfonate 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 3-propoxybutane-1-sulfonate?
The IUPAC name of 3-propoxybutane-1-sulfonate (CID 19880008) is 3-propoxybutane-1-sulfonate.
What is the SMILES notation for 3-propoxybutane-1-sulfonate?
The canonical SMILES for 3-propoxybutane-1-sulfonate is CCCOC(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-propoxybutane-1-sulfonate?
The InChIKey is HUZAFOMUFFVCDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S/c1-3-5-11-7(2)4-6-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)/p-1.
What are the key properties of 3-propoxybutane-1-sulfonate?
3-propoxybutane-1-sulfonate has a molecular weight of 195.26 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybutane-1-sulfonate is sourced from PubChem (CID 19880008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).