3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane

C9H20O5S — CID 20769682

IUPAC3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane
SMILESCOCC(C)C(CCCS(C)(=O)=O)OO
InChIInChI=1S/C9H20O5S/c1-8(7-13-2)9(14-10)5-4-6-15(3,11)12/h8-10H,4-7H2,1-3H3
InChIKeyCNJJMRMPBKXDQH-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.95
Rot. Bonds8

About 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane

3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane (PubChem CID 20769682) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane.

Molecular Properties

Compound Name3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane
PubChem CID20769682
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane
SMILESCOCC(C)C(CCCS(C)(=O)=O)OO
InChIInChI=1S/C9H20O5S/c1-8(7-13-2)9(14-10)5-4-6-15(3,11)12/h8-10H,4-7H2,1-3H3
InChIKeyCNJJMRMPBKXDQH-UHFFFAOYSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane?
The IUPAC name of 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane (CID 20769682) is 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane.
What is the SMILES notation for 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane?
The canonical SMILES for 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane is COCC(C)C(CCCS(C)(=O)=O)OO.
What is the InChIKey of 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane?
The InChIKey is CNJJMRMPBKXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-8(7-13-2)9(14-10)5-4-6-15(3,11)12/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane?
3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane has a molecular weight of 240.32 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane is sourced from PubChem (CID 20769682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).