8-methylperoxysulfonyloctane-1-sulfonic acid

C9H20O7S2 — CID 139442898

IUPAC8-methylperoxysulfonyloctane-1-sulfonic acid
SMILESCOOS(=O)(=O)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C9H20O7S2/c1-15-16-18(13,14)9-7-5-3-2-4-6-8-17(10,11)12/h2-9H2,1H3,(H,10,11,12)
InChIKeyHZLRKBPVJBSOGF-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.12
Rot. Bonds11

About 8-methylperoxysulfonyloctane-1-sulfonic acid

8-methylperoxysulfonyloctane-1-sulfonic acid (PubChem CID 139442898) has the molecular formula C9H20O7S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 8-methylperoxysulfonyloctane-1-sulfonic acid.

Molecular Properties

Compound Name8-methylperoxysulfonyloctane-1-sulfonic acid
PubChem CID139442898
Molecular FormulaC9H20O7S2
Molecular Weight304.39 g/mol
Exact Mass304.07
IUPAC Name8-methylperoxysulfonyloctane-1-sulfonic acid
SMILESCOOS(=O)(=O)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C9H20O7S2/c1-15-16-18(13,14)9-7-5-3-2-4-6-8-17(10,11)12/h2-9H2,1H3,(H,10,11,12)
InChIKeyHZLRKBPVJBSOGF-UHFFFAOYSA-N
XLogP1.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octane-1,8-disulfonic acid
CID 18172926
pentane-1,5-disulfonic acid;hydrate
CID 133062445
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
decane-1-sulfonic acid
CID 157391186
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409

Frequently Asked Questions

What is the IUPAC name of 8-methylperoxysulfonyloctane-1-sulfonic acid?
The IUPAC name of 8-methylperoxysulfonyloctane-1-sulfonic acid (CID 139442898) is 8-methylperoxysulfonyloctane-1-sulfonic acid.
What is the SMILES notation for 8-methylperoxysulfonyloctane-1-sulfonic acid?
The canonical SMILES for 8-methylperoxysulfonyloctane-1-sulfonic acid is COOS(=O)(=O)CCCCCCCCS(=O)(=O)O.
What is the InChIKey of 8-methylperoxysulfonyloctane-1-sulfonic acid?
The InChIKey is HZLRKBPVJBSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O7S2/c1-15-16-18(13,14)9-7-5-3-2-4-6-8-17(10,11)12/h2-9H2,1H3,(H,10,11,12).
What are the key properties of 8-methylperoxysulfonyloctane-1-sulfonic acid?
8-methylperoxysulfonyloctane-1-sulfonic acid has a molecular weight of 304.39 g/mol, XLogP of 1.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylperoxysulfonyloctane-1-sulfonic acid is sourced from PubChem (CID 139442898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).