3-butylsulfonylpropane-1,2-diol

C7H16O4S — CID 102143615

IUPAC3-butylsulfonylpropane-1,2-diol
SMILESCCCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C7H16O4S/c1-2-3-4-12(10,11)6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyFZIAOKWHGSJIQL-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.45
Rot. Bonds6

About 3-butylsulfonylpropane-1,2-diol

3-butylsulfonylpropane-1,2-diol (PubChem CID 102143615) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-butylsulfonylpropane-1,2-diol.

Molecular Properties

Compound Name3-butylsulfonylpropane-1,2-diol
PubChem CID102143615
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name3-butylsulfonylpropane-1,2-diol
SMILESCCCCS(=O)(=O)CC(O)CO
InChIInChI=1S/C7H16O4S/c1-2-3-4-12(10,11)6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyFZIAOKWHGSJIQL-UHFFFAOYSA-N
XLogP-0.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonylpropane-1,2-diol?
The IUPAC name of 3-butylsulfonylpropane-1,2-diol (CID 102143615) is 3-butylsulfonylpropane-1,2-diol.
What is the SMILES notation for 3-butylsulfonylpropane-1,2-diol?
The canonical SMILES for 3-butylsulfonylpropane-1,2-diol is CCCCS(=O)(=O)CC(O)CO.
What is the InChIKey of 3-butylsulfonylpropane-1,2-diol?
The InChIKey is FZIAOKWHGSJIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-2-3-4-12(10,11)6-7(9)5-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-butylsulfonylpropane-1,2-diol?
3-butylsulfonylpropane-1,2-diol has a molecular weight of 196.27 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonylpropane-1,2-diol is sourced from PubChem (CID 102143615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).