(1-hydroxy-5-oxopentan-2-yl) methanesulfonate

C6H12O5S — CID 71379664

IUPAC(1-hydroxy-5-oxopentan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(CO)CCC=O
InChIInChI=1S/C6H12O5S/c1-12(9,10)11-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3
InChIKeyUEBDSIDZEYVUBW-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.70
Rot. Bonds6

About (1-hydroxy-5-oxopentan-2-yl) methanesulfonate

(1-hydroxy-5-oxopentan-2-yl) methanesulfonate (PubChem CID 71379664) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (1-hydroxy-5-oxopentan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-hydroxy-5-oxopentan-2-yl) methanesulfonate
PubChem CID71379664
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(1-hydroxy-5-oxopentan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(CO)CCC=O
InChIInChI=1S/C6H12O5S/c1-12(9,10)11-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3
InChIKeyUEBDSIDZEYVUBW-UHFFFAOYSA-N
XLogP-0.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-5-oxopentan-2-yl) methanesulfonate?
The IUPAC name of (1-hydroxy-5-oxopentan-2-yl) methanesulfonate (CID 71379664) is (1-hydroxy-5-oxopentan-2-yl) methanesulfonate.
What is the SMILES notation for (1-hydroxy-5-oxopentan-2-yl) methanesulfonate?
The canonical SMILES for (1-hydroxy-5-oxopentan-2-yl) methanesulfonate is CS(=O)(=O)OC(CO)CCC=O.
What is the InChIKey of (1-hydroxy-5-oxopentan-2-yl) methanesulfonate?
The InChIKey is UEBDSIDZEYVUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-12(9,10)11-6(5-8)3-2-4-7/h4,6,8H,2-3,5H2,1H3.
What are the key properties of (1-hydroxy-5-oxopentan-2-yl) methanesulfonate?
(1-hydroxy-5-oxopentan-2-yl) methanesulfonate has a molecular weight of 196.22 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-5-oxopentan-2-yl) methanesulfonate is sourced from PubChem (CID 71379664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).