5,6-dimethoxy-3-methylhexane-1-sulfonate

C9H19O5S- — CID 22945239

IUPAC5,6-dimethoxy-3-methylhexane-1-sulfonate
SMILESCOCC(CC(C)CCS(=O)(=O)[O-])OC
InChIInChI=1S/C9H20O5S/c1-8(4-5-15(10,11)12)6-9(14-3)7-13-2/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1
InChIKeyZZVPWHFNYZLROI-UHFFFAOYSA-M
MW239.31 g/mol
LogP0.61
Rot. Bonds8

About 5,6-dimethoxy-3-methylhexane-1-sulfonate

5,6-dimethoxy-3-methylhexane-1-sulfonate (PubChem CID 22945239) has the molecular formula C9H19O5S- and a molecular weight of 239.31 g/mol. Its IUPAC name is 5,6-dimethoxy-3-methylhexane-1-sulfonate.

Molecular Properties

Compound Name5,6-dimethoxy-3-methylhexane-1-sulfonate
PubChem CID22945239
Molecular FormulaC9H19O5S-
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name5,6-dimethoxy-3-methylhexane-1-sulfonate
SMILESCOCC(CC(C)CCS(=O)(=O)[O-])OC
InChIInChI=1S/C9H20O5S/c1-8(4-5-15(10,11)12)6-9(14-3)7-13-2/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1
InChIKeyZZVPWHFNYZLROI-UHFFFAOYSA-M
XLogP0.61
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-methylhexane-1-sulfonate?
The IUPAC name of 5,6-dimethoxy-3-methylhexane-1-sulfonate (CID 22945239) is 5,6-dimethoxy-3-methylhexane-1-sulfonate.
What is the SMILES notation for 5,6-dimethoxy-3-methylhexane-1-sulfonate?
The canonical SMILES for 5,6-dimethoxy-3-methylhexane-1-sulfonate is COCC(CC(C)CCS(=O)(=O)[O-])OC.
What is the InChIKey of 5,6-dimethoxy-3-methylhexane-1-sulfonate?
The InChIKey is ZZVPWHFNYZLROI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O5S/c1-8(4-5-15(10,11)12)6-9(14-3)7-13-2/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1.
What are the key properties of 5,6-dimethoxy-3-methylhexane-1-sulfonate?
5,6-dimethoxy-3-methylhexane-1-sulfonate has a molecular weight of 239.31 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-methylhexane-1-sulfonate is sourced from PubChem (CID 22945239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).