3-sulfonylpropane-1,2-diol

C3H6O4S — CID 88711174

IUPAC3-sulfonylpropane-1,2-diol
SMILESO=S(=O)=CC(O)CO
InChIInChI=1S/C3H6O4S/c4-1-3(5)2-8(6)7/h2-5H,1H2
InChIKeyUVQIGKRKELYGOD-UHFFFAOYSA-N
MW138.14 g/mol
LogP-1.98
Rot. Bonds2

About 3-sulfonylpropane-1,2-diol

3-sulfonylpropane-1,2-diol (PubChem CID 88711174) has the molecular formula C3H6O4S and a molecular weight of 138.14 g/mol. Its IUPAC name is 3-sulfonylpropane-1,2-diol.

Molecular Properties

Compound Name3-sulfonylpropane-1,2-diol
PubChem CID88711174
Molecular FormulaC3H6O4S
Molecular Weight138.14 g/mol
Exact Mass138.00
IUPAC Name3-sulfonylpropane-1,2-diol
SMILESO=S(=O)=CC(O)CO
InChIInChI=1S/C3H6O4S/c4-1-3(5)2-8(6)7/h2-5H,1H2
InChIKeyUVQIGKRKELYGOD-UHFFFAOYSA-N
XLogP-1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonylpropane-1,2-diol?
The IUPAC name of 3-sulfonylpropane-1,2-diol (CID 88711174) is 3-sulfonylpropane-1,2-diol.
What is the SMILES notation for 3-sulfonylpropane-1,2-diol?
The canonical SMILES for 3-sulfonylpropane-1,2-diol is O=S(=O)=CC(O)CO.
What is the InChIKey of 3-sulfonylpropane-1,2-diol?
The InChIKey is UVQIGKRKELYGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S/c4-1-3(5)2-8(6)7/h2-5H,1H2.
What are the key properties of 3-sulfonylpropane-1,2-diol?
3-sulfonylpropane-1,2-diol has a molecular weight of 138.14 g/mol, XLogP of -1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylpropane-1,2-diol is sourced from PubChem (CID 88711174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).