(4-methoxy-4-methylpentan-2-yl) methanesulfonate

C8H18O4S — CID 22273256

IUPAC(4-methoxy-4-methylpentan-2-yl) methanesulfonate
SMILESCOC(C)(C)CC(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-7(12-13(5,9)10)6-8(2,3)11-4/h7H,6H2,1-5H3
InChIKeyCDDINUHBXXHBJB-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.17
Rot. Bonds5

About (4-methoxy-4-methylpentan-2-yl) methanesulfonate

(4-methoxy-4-methylpentan-2-yl) methanesulfonate (PubChem CID 22273256) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is (4-methoxy-4-methylpentan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methoxy-4-methylpentan-2-yl) methanesulfonate
PubChem CID22273256
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name(4-methoxy-4-methylpentan-2-yl) methanesulfonate
SMILESCOC(C)(C)CC(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-7(12-13(5,9)10)6-8(2,3)11-4/h7H,6H2,1-5H3
InChIKeyCDDINUHBXXHBJB-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Methyl-4-methylsulfonyloxypentan-2-yl) methanesulfonate
CID 18435280
3-Methoxy-3-methylbutyl methanesulfonate
CID 22273037
[(2S)-4-methoxy-2,4-dimethylpentyl] methanesulfonate
CID 58246593
[3-(3-Methoxy-3-methylbutoxy)-3-methylbutyl] methanesulfonate
CID 87097861
[3-Methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
CID 87395026
(4-Hydroxy-4-methylpentan-2-yl) methanesulfonate
CID 87998974
(5-Hydroxy-5-methylhexan-3-yl) methanesulfonate
CID 87999704
[2-Methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] methanesulfonate
CID 88542876
[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
CID 88542877
[3-(3-Methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate
CID 89023730
Bis(4-methylpentan-2-yl) methanedisulfonate
CID 89483101
[3-(3-Methoxy-3-methylpentoxy)-3-methylbutyl] methanesulfonate
CID 91153316

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-methylpentan-2-yl) methanesulfonate?
The IUPAC name of (4-methoxy-4-methylpentan-2-yl) methanesulfonate (CID 22273256) is (4-methoxy-4-methylpentan-2-yl) methanesulfonate.
What is the SMILES notation for (4-methoxy-4-methylpentan-2-yl) methanesulfonate?
The canonical SMILES for (4-methoxy-4-methylpentan-2-yl) methanesulfonate is COC(C)(C)CC(C)OS(C)(=O)=O.
What is the InChIKey of (4-methoxy-4-methylpentan-2-yl) methanesulfonate?
The InChIKey is CDDINUHBXXHBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-7(12-13(5,9)10)6-8(2,3)11-4/h7H,6H2,1-5H3.
What are the key properties of (4-methoxy-4-methylpentan-2-yl) methanesulfonate?
(4-methoxy-4-methylpentan-2-yl) methanesulfonate has a molecular weight of 210.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-methylpentan-2-yl) methanesulfonate is sourced from PubChem (CID 22273256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).