pentan-2-yl methanesulfonate

C6H14O3S — CID 12859934

IUPACpentan-2-yl methanesulfonate
SMILESCCCC(C)OS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-4-5-6(2)9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyKARSJLAVUIATPJ-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.15
Rot. Bonds4

About pentan-2-yl methanesulfonate

pentan-2-yl methanesulfonate (PubChem CID 12859934) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is pentan-2-yl methanesulfonate.

Molecular Properties

Compound Namepentan-2-yl methanesulfonate
PubChem CID12859934
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Namepentan-2-yl methanesulfonate
SMILESCCCC(C)OS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-4-5-6(2)9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyKARSJLAVUIATPJ-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pentan-2-yl methanesulfonate?
The IUPAC name of pentan-2-yl methanesulfonate (CID 12859934) is pentan-2-yl methanesulfonate.
What is the SMILES notation for pentan-2-yl methanesulfonate?
The canonical SMILES for pentan-2-yl methanesulfonate is CCCC(C)OS(C)(=O)=O.
What is the InChIKey of pentan-2-yl methanesulfonate?
The InChIKey is KARSJLAVUIATPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-4-5-6(2)9-10(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl methanesulfonate?
pentan-2-yl methanesulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl methanesulfonate is sourced from PubChem (CID 12859934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).