[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate

C12H26O7S2 — CID 87395026

IUPAC[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)OC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C12H26O7S2/c1-11(2,7-9-17-20(5,13)14)19-12(3,4)8-10-18-21(6,15)16/h7-10H2,1-6H3
InChIKeyLUZMNUSWSJOYTO-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.29
Rot. Bonds10

About [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate

[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate (PubChem CID 87395026) has the molecular formula C12H26O7S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate.

Molecular Properties

Compound Name[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
PubChem CID87395026
Molecular FormulaC12H26O7S2
Molecular Weight346.47 g/mol
Exact Mass346.11
IUPAC Name[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)OC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C12H26O7S2/c1-11(2,7-9-17-20(5,13)14)19-12(3,4)8-10-18-21(6,15)16/h7-10H2,1-6H3
InChIKeyLUZMNUSWSJOYTO-UHFFFAOYSA-N
XLogP1.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate?
The IUPAC name of [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate (CID 87395026) is [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate.
What is the SMILES notation for [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate?
The canonical SMILES for [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate is CC(C)(CCOS(C)(=O)=O)OC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate?
The InChIKey is LUZMNUSWSJOYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7S2/c1-11(2,7-9-17-20(5,13)14)19-12(3,4)8-10-18-21(6,15)16/h7-10H2,1-6H3.
What are the key properties of [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate?
[3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate has a molecular weight of 346.47 g/mol, XLogP of 1.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-methyl-4-methylsulfonyloxybutan-2-yl)oxybutyl] methanesulfonate is sourced from PubChem (CID 87395026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).