(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate

C8H18O6S2 — CID 89440116

IUPAC(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-6(2)8(14-16(5,11)12)7(3)13-15(4,9)10/h6-8H,1-5H3
InChIKeySESALKOUAQARIQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.35
Rot. Bonds6

About (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate

(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate (PubChem CID 89440116) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate
PubChem CID89440116
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-6(2)8(14-16(5,11)12)7(3)13-15(4,9)10/h6-8H,1-5H3
InChIKeySESALKOUAQARIQ-UHFFFAOYSA-N
XLogP0.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate?
The IUPAC name of (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate (CID 89440116) is (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate.
What is the SMILES notation for (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate?
The canonical SMILES for (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate is CC(C)C(OS(C)(=O)=O)C(C)OS(C)(=O)=O.
What is the InChIKey of (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate?
The InChIKey is SESALKOUAQARIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-6(2)8(14-16(5,11)12)7(3)13-15(4,9)10/h6-8H,1-5H3.
What are the key properties of (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate?
(4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate is sourced from PubChem (CID 89440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).