[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate

C9H20O4S — CID 89330129

IUPAC[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
SMILESCC(C)(C)OC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(2,3)13-9(4,5)7-12-14(6,10)11/h7H2,1-6H3
InChIKeyWGBUHLNPPATXRT-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.56
Rot. Bonds4

About [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate

[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate (PubChem CID 89330129) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
PubChem CID89330129
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
SMILESCC(C)(C)OC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-8(2,3)13-9(4,5)7-12-14(6,10)11/h7H2,1-6H3
InChIKeyWGBUHLNPPATXRT-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate?
The IUPAC name of [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate (CID 89330129) is [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate.
What is the SMILES notation for [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate?
The canonical SMILES for [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate is CC(C)(C)OC(C)(C)COS(C)(=O)=O.
What is the InChIKey of [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate?
The InChIKey is WGBUHLNPPATXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(2,3)13-9(4,5)7-12-14(6,10)11/h7H2,1-6H3.
What are the key properties of [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate?
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate is sourced from PubChem (CID 89330129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).