1-hydroperoxysulfanyloctane diphosphate

C8H18O10P2S-6 — CID 22766196

IUPAC1-hydroperoxysulfanyloctane diphosphate
SMILESCCCCCCCCSOO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C8H18O2S.2H3O4P/c1-2-3-4-5-6-7-8-11-10-9;2*1-5(2,3)4/h9H,2-8H2,1H3;2*(H3,1,2,3,4)/p-6
InChIKeyQAAXRFFZUVDGCX-UHFFFAOYSA-H
MW368.24 g/mol
LogP-2.16
Rot. Bonds8

About 1-hydroperoxysulfanyloctane diphosphate

1-hydroperoxysulfanyloctane diphosphate (PubChem CID 22766196) has the molecular formula C8H18O10P2S-6 and a molecular weight of 368.24 g/mol. Its IUPAC name is 1-hydroperoxysulfanyloctane diphosphate.

Molecular Properties

Compound Name1-hydroperoxysulfanyloctane diphosphate
PubChem CID22766196
Molecular FormulaC8H18O10P2S-6
Molecular Weight368.24 g/mol
Exact Mass368.01
IUPAC Name1-hydroperoxysulfanyloctane diphosphate
SMILESCCCCCCCCSOO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/C8H18O2S.2H3O4P/c1-2-3-4-5-6-7-8-11-10-9;2*1-5(2,3)4/h9H,2-8H2,1H3;2*(H3,1,2,3,4)/p-6
InChIKeyQAAXRFFZUVDGCX-UHFFFAOYSA-H
XLogP-2.16
TPSA201.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.24
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxysulfanylbutane;phosphoric acid
CID 88807884
1-hexylsulfanyloxysulfanylhexane
CID 87712017
octylsulfanyl hydrogen carbonate
CID 19986890
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
decylsulfanylphosphonic acid
CID 21217457
triacontylsulfanyl propanoate
CID 87702124
sodium pentylsulfanyl sulfate
CID 23683265
trisodium;octadecan-1-ol;phosphate
CID 173304985
dodecane;phosphoric acid
CID 88801558
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxysulfanyloctane diphosphate?
The IUPAC name of 1-hydroperoxysulfanyloctane diphosphate (CID 22766196) is 1-hydroperoxysulfanyloctane diphosphate.
What is the SMILES notation for 1-hydroperoxysulfanyloctane diphosphate?
The canonical SMILES for 1-hydroperoxysulfanyloctane diphosphate is CCCCCCCCSOO.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].
What is the InChIKey of 1-hydroperoxysulfanyloctane diphosphate?
The InChIKey is QAAXRFFZUVDGCX-UHFFFAOYSA-H. The full InChI is InChI=1S/C8H18O2S.2H3O4P/c1-2-3-4-5-6-7-8-11-10-9;2*1-5(2,3)4/h9H,2-8H2,1H3;2*(H3,1,2,3,4)/p-6.
What are the key properties of 1-hydroperoxysulfanyloctane diphosphate?
1-hydroperoxysulfanyloctane diphosphate has a molecular weight of 368.24 g/mol, XLogP of -2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxysulfanyloctane diphosphate is sourced from PubChem (CID 22766196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).