(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate

C17H28O4S — CID 21485253

IUPAC(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate
SMILESCCC(C)(CCCC(C)OS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C17H28O4S/c1-6-17(4,20-5)13-7-8-15(3)21-22(18,19)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3
InChIKeyLFFHPOHAQUBBON-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.07
Rot. Bonds9

About (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate

(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate (PubChem CID 21485253) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate
PubChem CID21485253
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate
SMILESCCC(C)(CCCC(C)OS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C17H28O4S/c1-6-17(4,20-5)13-7-8-15(3)21-22(18,19)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3
InChIKeyLFFHPOHAQUBBON-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate 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 (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate (CID 21485253) is (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate is CCC(C)(CCCC(C)OS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is LFFHPOHAQUBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S/c1-6-17(4,20-5)13-7-8-15(3)21-22(18,19)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3.
What are the key properties of (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate?
(6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 328.47 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 21485253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).