3-hydroxybutan-2-yl methanesulfonate

C5H12O4S — CID 21334840

IUPAC3-hydroxybutan-2-yl methanesulfonate
SMILESCC(O)C(C)OS(C)(=O)=O
InChIInChI=1S/C5H12O4S/c1-4(6)5(2)9-10(3,7)8/h4-6H,1-3H3
InChIKeyOLSGVQIRLDNQFY-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.27
Rot. Bonds3

About 3-hydroxybutan-2-yl methanesulfonate

3-hydroxybutan-2-yl methanesulfonate (PubChem CID 21334840) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl methanesulfonate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl methanesulfonate
PubChem CID21334840
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name3-hydroxybutan-2-yl methanesulfonate
SMILESCC(O)C(C)OS(C)(=O)=O
InChIInChI=1S/C5H12O4S/c1-4(6)5(2)9-10(3,7)8/h4-6H,1-3H3
InChIKeyOLSGVQIRLDNQFY-UHFFFAOYSA-N
XLogP-0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 3-hydroxybutan-2-yl methanesulfonate?
The IUPAC name of 3-hydroxybutan-2-yl methanesulfonate (CID 21334840) is 3-hydroxybutan-2-yl methanesulfonate.
What is the SMILES notation for 3-hydroxybutan-2-yl methanesulfonate?
The canonical SMILES for 3-hydroxybutan-2-yl methanesulfonate is CC(O)C(C)OS(C)(=O)=O.
What is the InChIKey of 3-hydroxybutan-2-yl methanesulfonate?
The InChIKey is OLSGVQIRLDNQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-4(6)5(2)9-10(3,7)8/h4-6H,1-3H3.
What are the key properties of 3-hydroxybutan-2-yl methanesulfonate?
3-hydroxybutan-2-yl methanesulfonate has a molecular weight of 168.21 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl methanesulfonate is sourced from PubChem (CID 21334840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).