propan-2-yl 2-hydroxyethanesulfonate

C5H12O4S — CID 13274662

IUPACpropan-2-yl 2-hydroxyethanesulfonate
SMILESCC(C)OS(=O)(=O)CCO
InChIInChI=1S/C5H12O4S/c1-5(2)9-10(7,8)4-3-6/h5-6H,3-4H2,1-2H3
InChIKeyRFUZTYJDFJDIKZ-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.27
Rot. Bonds4

About propan-2-yl 2-hydroxyethanesulfonate

propan-2-yl 2-hydroxyethanesulfonate (PubChem CID 13274662) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is propan-2-yl 2-hydroxyethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxyethanesulfonate
PubChem CID13274662
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Namepropan-2-yl 2-hydroxyethanesulfonate
SMILESCC(C)OS(=O)(=O)CCO
InChIInChI=1S/C5H12O4S/c1-5(2)9-10(7,8)4-3-6/h5-6H,3-4H2,1-2H3
InChIKeyRFUZTYJDFJDIKZ-UHFFFAOYSA-N
XLogP-0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxyethanesulfonate?
The IUPAC name of propan-2-yl 2-hydroxyethanesulfonate (CID 13274662) is propan-2-yl 2-hydroxyethanesulfonate.
What is the SMILES notation for propan-2-yl 2-hydroxyethanesulfonate?
The canonical SMILES for propan-2-yl 2-hydroxyethanesulfonate is CC(C)OS(=O)(=O)CCO.
What is the InChIKey of propan-2-yl 2-hydroxyethanesulfonate?
The InChIKey is RFUZTYJDFJDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-5(2)9-10(7,8)4-3-6/h5-6H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-hydroxyethanesulfonate?
propan-2-yl 2-hydroxyethanesulfonate has a molecular weight of 168.21 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxyethanesulfonate is sourced from PubChem (CID 13274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).