[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate

C5H12O5S — CID 71337924

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CO)CO
InChIInChI=1S/C5H12O5S/c1-11(8,9)10-4-5(2-6)3-7/h5-7H,2-4H2,1H3
InChIKeySYKSQRLMMFKPFN-UHFFFAOYSA-N
MW184.21 g/mol
LogP-1.44
Rot. Bonds5

About [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate

[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate (PubChem CID 71337924) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
PubChem CID71337924
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CO)CO
InChIInChI=1S/C5H12O5S/c1-11(8,9)10-4-5(2-6)3-7/h5-7H,2-4H2,1H3
InChIKeySYKSQRLMMFKPFN-UHFFFAOYSA-N
XLogP-1.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate (CID 71337924) is [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate is CS(=O)(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate?
The InChIKey is SYKSQRLMMFKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5S/c1-11(8,9)10-4-5(2-6)3-7/h5-7H,2-4H2,1H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate?
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate has a molecular weight of 184.21 g/mol, XLogP of -1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate is sourced from PubChem (CID 71337924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).