4-butoxy-4-oxobutane-1-sulfinate

C8H15O4S- — CID 91540946

IUPAC4-butoxy-4-oxobutane-1-sulfinate
SMILESCCCCOC(=O)CCCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-2-3-6-12-8(9)5-4-7-13(10)11/h2-7H2,1H3,(H,10,11)/p-1
InChIKeyDCAWUJLRLSUCES-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.99
Rot. Bonds7

About 4-butoxy-4-oxobutane-1-sulfinate

4-butoxy-4-oxobutane-1-sulfinate (PubChem CID 91540946) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-butoxy-4-oxobutane-1-sulfinate.

Molecular Properties

Compound Name4-butoxy-4-oxobutane-1-sulfinate
PubChem CID91540946
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name4-butoxy-4-oxobutane-1-sulfinate
SMILESCCCCOC(=O)CCCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-2-3-6-12-8(9)5-4-7-13(10)11/h2-7H2,1H3,(H,10,11)/p-1
InChIKeyDCAWUJLRLSUCES-UHFFFAOYSA-M
XLogP0.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butoxy-4-oxobutane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-3-oxopropane-1-sulfinate
CID 91355444
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-4-oxobutane-1-sulfinate?
The IUPAC name of 4-butoxy-4-oxobutane-1-sulfinate (CID 91540946) is 4-butoxy-4-oxobutane-1-sulfinate.
What is the SMILES notation for 4-butoxy-4-oxobutane-1-sulfinate?
The canonical SMILES for 4-butoxy-4-oxobutane-1-sulfinate is CCCCOC(=O)CCCS(=O)[O-].
What is the InChIKey of 4-butoxy-4-oxobutane-1-sulfinate?
The InChIKey is DCAWUJLRLSUCES-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-2-3-6-12-8(9)5-4-7-13(10)11/h2-7H2,1H3,(H,10,11)/p-1.
What are the key properties of 4-butoxy-4-oxobutane-1-sulfinate?
4-butoxy-4-oxobutane-1-sulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-oxobutane-1-sulfinate is sourced from PubChem (CID 91540946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).