(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate

C10H22O4S — CID 160603788

IUPAC(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)(C)C(C)(C)OC
InChIInChI=1S/C10H22O4S/c1-7-8-15(11,12)14-10(4,5)9(2,3)13-6/h7-8H2,1-6H3
InChIKeyREPQPYZDJGQCCU-UHFFFAOYSA-N
MW238.35 g/mol
LogP1.95
Rot. Bonds6

About (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate

(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate (PubChem CID 160603788) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate.

Molecular Properties

Compound Name(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate
PubChem CID160603788
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)(C)C(C)(C)OC
InChIInChI=1S/C10H22O4S/c1-7-8-15(11,12)14-10(4,5)9(2,3)13-6/h7-8H2,1-6H3
InChIKeyREPQPYZDJGQCCU-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.95
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

(3-Methoxy-2,3-dimethylbutan-2-yl) methanesulfonate
CID 53768028
(3-Methanidyloxy-2,3-dimethylbutan-2-yl) methanesulfonate;tris(yttrium)
CID 57925026
[2,3-Dimethyl-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] methanesulfonate
CID 57925035
Tert-butyl 2-[2-(2-methoxyethoxy)ethoxy]ethanesulfonate
CID 58408706
CID 59029839
CID 59029839
(3-Propan-2-yloxetan-3-yl) 3-methylbutane-1-sulfonate
CID 140915609
CID 160528811
CID 160528811
2-[2-(Tert-butoxy)ethoxy]ethane-1-sulfonyl chloride
CID 64197968
2-{2-[(2-Methylbutan-2-yl)oxy]ethoxy}ethane-1-sulfonyl chloride
CID 64199094
2-[2-(2-Methylbutan-2-yloxy)ethoxy]ethanesulfonamide
CID 64202593
2-[2-(3-Methoxy-3-methylbutoxy)ethoxy]ethanesulfonyl chloride
CID 106668468
3-[2-(Tert-butoxy)ethoxy]propane-1-sulfonyl chloride
CID 112590328

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate?
The IUPAC name of (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate (CID 160603788) is (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate.
What is the SMILES notation for (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate?
The canonical SMILES for (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate is CCCS(=O)(=O)OC(C)(C)C(C)(C)OC.
What is the InChIKey of (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate?
The InChIKey is REPQPYZDJGQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-7-8-15(11,12)14-10(4,5)9(2,3)13-6/h7-8H2,1-6H3.
What are the key properties of (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate?
(3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate has a molecular weight of 238.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,3-dimethylbutan-2-yl) propane-1-sulfonate is sourced from PubChem (CID 160603788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).