3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate

C14H30O6S2 — CID 89439372

IUPAC3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)OC(C)C(C)OS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C14H30O6S2/c1-9-13(5,6)21(15,16)19-11(3)12(4)20-22(17,18)14(7,8)10-2/h11-12H,9-10H2,1-8H3
InChIKeyRESYRCTZAACCFJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.83
Rot. Bonds9

About 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate

3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate (PubChem CID 89439372) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
PubChem CID89439372
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Name3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)OC(C)C(C)OS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C14H30O6S2/c1-9-13(5,6)21(15,16)19-11(3)12(4)20-22(17,18)14(7,8)10-2/h11-12H,9-10H2,1-8H3
InChIKeyRESYRCTZAACCFJ-UHFFFAOYSA-N
XLogP2.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-methylsulfonylbutane
CID 20813325
(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate
CID 89439101
3-methylpentan-2-yl methanesulfonate
CID 89448678
3-ethylpentan-2-yl methanesulfonate
CID 91373609
sodium 2-methylbutane-2-sulfonate
CID 175907175
propan-2-yl 2-[tert-butyl(ethyl)amino]ethanesulfonate
CID 140941119
2-ethoxysulfonylbutan-2-ylphosphonic acid
CID 90352982
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
butan-2-yl tert-butyl sulfate
CID 88545574
2-methyl-2-[3-(2-methylbutan-2-yloxy)butan-2-yloxy]butane
CID 155274945
pentan-2-yl methanesulfonate
CID 12859934
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate?
The IUPAC name of 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate (CID 89439372) is 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate.
What is the SMILES notation for 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate?
The canonical SMILES for 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate is CCC(C)(C)S(=O)(=O)OC(C)C(C)OS(=O)(=O)C(C)(C)CC.
What is the InChIKey of 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate?
The InChIKey is RESYRCTZAACCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6S2/c1-9-13(5,6)21(15,16)19-11(3)12(4)20-22(17,18)14(7,8)10-2/h11-12H,9-10H2,1-8H3.
What are the key properties of 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate?
3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate has a molecular weight of 358.52 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate is sourced from PubChem (CID 89439372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).