(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate

C12H26O6S2 — CID 89439101

IUPAC(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate
SMILESCCC(C)(C)C(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC
InChIInChI=1S/C12H26O6S2/c1-7-12(5,6)11(18-20(15,16)9-3)10(4)17-19(13,14)8-2/h10-11H,7-9H2,1-6H3
InChIKeyIBALDZZWYWDBGW-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.91
Rot. Bonds9

About (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate

(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate (PubChem CID 89439101) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate
PubChem CID89439101
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Name(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate
SMILESCCC(C)(C)C(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC
InChIInChI=1S/C12H26O6S2/c1-7-12(5,6)11(18-20(15,16)9-3)10(4)17-19(13,14)8-2/h10-11H,7-9H2,1-6H3
InChIKeyIBALDZZWYWDBGW-UHFFFAOYSA-N
XLogP1.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate?
The IUPAC name of (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate (CID 89439101) is (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate.
What is the SMILES notation for (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate?
The canonical SMILES for (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate is CCC(C)(C)C(OS(=O)(=O)CC)C(C)OS(=O)(=O)CC.
What is the InChIKey of (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate?
The InChIKey is IBALDZZWYWDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S2/c1-7-12(5,6)11(18-20(15,16)9-3)10(4)17-19(13,14)8-2/h10-11H,7-9H2,1-6H3.
What are the key properties of (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate?
(3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate has a molecular weight of 330.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonyloxy-4,4-dimethylhexan-2-yl) ethanesulfonate is sourced from PubChem (CID 89439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).