1-tert-butylperoxyhexane;sulfino hydrogen sulfite

C10H24O7S2 — CID 175112722

IUPAC1-tert-butylperoxyhexane;sulfino hydrogen sulfite
SMILESCCCCCCOOC(C)(C)C.O=S(O)OS(=O)O
InChIInChI=1S/C10H22O2.H2O5S2/c1-5-6-7-8-9-11-12-10(2,3)4;1-6(2)5-7(3)4/h5-9H2,1-4H3;(H,1,2)(H,3,4)
InChIKeyWMJFRDPRMPGAET-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.59
Rot. Bonds8

About 1-tert-butylperoxyhexane;sulfino hydrogen sulfite

1-tert-butylperoxyhexane;sulfino hydrogen sulfite (PubChem CID 175112722) has the molecular formula C10H24O7S2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-tert-butylperoxyhexane;sulfino hydrogen sulfite.

Molecular Properties

Compound Name1-tert-butylperoxyhexane;sulfino hydrogen sulfite
PubChem CID175112722
Molecular FormulaC10H24O7S2
Molecular Weight320.43 g/mol
Exact Mass320.10
IUPAC Name1-tert-butylperoxyhexane;sulfino hydrogen sulfite
SMILESCCCCCCOOC(C)(C)C.O=S(O)OS(=O)O
InChIInChI=1S/C10H22O2.H2O5S2/c1-5-6-7-8-9-11-12-10(2,3)4;1-6(2)5-7(3)4/h5-9H2,1-4H3;(H,1,2)(H,3,4)
InChIKeyWMJFRDPRMPGAET-UHFFFAOYSA-N
XLogP2.59
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

8-tert-butylperoxyoctyl octanoate
CID 151668949
heptadecyl hydrogen sulfite
CID 57062838
nonadecyl hydrogen sulfite
CID 57310669
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786
1-tert-butylperoxy-10,10-dimethylundecane
CID 150329885
1-octylperoxynonane
CID 151564626
1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174387799
tert-butylperoxy octyl carbonate
CID 162720099
butyl sulfino sulfite
CID 152733592
1-(trioxidanyl)tetradecane
CID 90111770
4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
CID 54273255
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyhexane;sulfino hydrogen sulfite?
The IUPAC name of 1-tert-butylperoxyhexane;sulfino hydrogen sulfite (CID 175112722) is 1-tert-butylperoxyhexane;sulfino hydrogen sulfite.
What is the SMILES notation for 1-tert-butylperoxyhexane;sulfino hydrogen sulfite?
The canonical SMILES for 1-tert-butylperoxyhexane;sulfino hydrogen sulfite is CCCCCCOOC(C)(C)C.O=S(O)OS(=O)O.
What is the InChIKey of 1-tert-butylperoxyhexane;sulfino hydrogen sulfite?
The InChIKey is WMJFRDPRMPGAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.H2O5S2/c1-5-6-7-8-9-11-12-10(2,3)4;1-6(2)5-7(3)4/h5-9H2,1-4H3;(H,1,2)(H,3,4).
What are the key properties of 1-tert-butylperoxyhexane;sulfino hydrogen sulfite?
1-tert-butylperoxyhexane;sulfino hydrogen sulfite has a molecular weight of 320.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyhexane;sulfino hydrogen sulfite is sourced from PubChem (CID 175112722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).