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

C8H18O6S2 — CID 18435280

IUPAC(4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate
SMILESCC(CC(C)(C)OS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-7(13-15(4,9)10)6-8(2,3)14-16(5,11)12/h7H,6H2,1-5H3
InChIKeyDHWWBSCAYLCLAC-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.50
Rot. Bonds6

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

(4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate (PubChem CID 18435280) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate
PubChem CID18435280
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name(4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate
SMILESCC(CC(C)(C)OS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-7(13-15(4,9)10)6-8(2,3)14-16(5,11)12/h7H,6H2,1-5H3
InChIKeyDHWWBSCAYLCLAC-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
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-4-methylsulfonyloxypentan-2-yl) methanesulfonate?
The IUPAC name of (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate (CID 18435280) is (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate.
What is the SMILES notation for (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate?
The canonical SMILES for (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate is CC(CC(C)(C)OS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate?
The InChIKey is DHWWBSCAYLCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-7(13-15(4,9)10)6-8(2,3)14-16(5,11)12/h7H,6H2,1-5H3.
What are the key properties of (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate?
(4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate is sourced from PubChem (CID 18435280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).