3-butoxy-3-oxopropane-1-sulfinate

C7H13O4S- — CID 91355444

IUPAC3-butoxy-3-oxopropane-1-sulfinate
SMILESCCCCOC(=O)CCS(=O)[O-]
InChIInChI=1S/C7H14O4S/c1-2-3-5-11-7(8)4-6-12(9)10/h2-6H2,1H3,(H,9,10)/p-1
InChIKeyAYNDFVGRGLMOQB-UHFFFAOYSA-M
MW193.24 g/mol
LogP0.60
Rot. Bonds6

About 3-butoxy-3-oxopropane-1-sulfinate

3-butoxy-3-oxopropane-1-sulfinate (PubChem CID 91355444) has the molecular formula C7H13O4S- and a molecular weight of 193.24 g/mol. Its IUPAC name is 3-butoxy-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-butoxy-3-oxopropane-1-sulfinate
PubChem CID91355444
Molecular FormulaC7H13O4S-
Molecular Weight193.24 g/mol
Exact Mass193.05
IUPAC Name3-butoxy-3-oxopropane-1-sulfinate
SMILESCCCCOC(=O)CCS(=O)[O-]
InChIInChI=1S/C7H14O4S/c1-2-3-5-11-7(8)4-6-12(9)10/h2-6H2,1H3,(H,9,10)/p-1
InChIKeyAYNDFVGRGLMOQB-UHFFFAOYSA-M
XLogP0.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.60
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'}

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Related Compounds

4-butoxy-4-oxobutane-1-sulfinate
CID 91540946
3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
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

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-oxopropane-1-sulfinate?
The IUPAC name of 3-butoxy-3-oxopropane-1-sulfinate (CID 91355444) is 3-butoxy-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-butoxy-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-butoxy-3-oxopropane-1-sulfinate is CCCCOC(=O)CCS(=O)[O-].
What is the InChIKey of 3-butoxy-3-oxopropane-1-sulfinate?
The InChIKey is AYNDFVGRGLMOQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O4S/c1-2-3-5-11-7(8)4-6-12(9)10/h2-6H2,1H3,(H,9,10)/p-1.
What are the key properties of 3-butoxy-3-oxopropane-1-sulfinate?
3-butoxy-3-oxopropane-1-sulfinate has a molecular weight of 193.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-oxopropane-1-sulfinate is sourced from PubChem (CID 91355444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).