1-hydroperoxysulfanylbutane;phosphoric acid

C4H16O10P2S — CID 88807884

IUPAC1-hydroperoxysulfanylbutane;phosphoric acid
SMILESCCCCSOO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10O2S.2H3O4P/c1-2-3-4-7-6-5;2*1-5(2,3)4/h5H,2-4H2,1H3;2*(H3,1,2,3,4)
InChIKeyAGICDVSPQUUCEG-UHFFFAOYSA-N
MW318.18 g/mol
LogP0.07
Rot. Bonds4

About 1-hydroperoxysulfanylbutane;phosphoric acid

1-hydroperoxysulfanylbutane;phosphoric acid (PubChem CID 88807884) has the molecular formula C4H16O10P2S and a molecular weight of 318.18 g/mol. Its IUPAC name is 1-hydroperoxysulfanylbutane;phosphoric acid.

Molecular Properties

Compound Name1-hydroperoxysulfanylbutane;phosphoric acid
PubChem CID88807884
Molecular FormulaC4H16O10P2S
Molecular Weight318.18 g/mol
Exact Mass317.99
IUPAC Name1-hydroperoxysulfanylbutane;phosphoric acid
SMILESCCCCSOO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H10O2S.2H3O4P/c1-2-3-4-7-6-5;2*1-5(2,3)4/h5H,2-4H2,1H3;2*(H3,1,2,3,4)
InChIKeyAGICDVSPQUUCEG-UHFFFAOYSA-N
XLogP0.07
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.18
LogP ≤ 50.07
H-Bond Donors ≤ 57
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxysulfanyloctane diphosphate
CID 22766196
dodecane;phosphoric acid
CID 88801558
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
butylphosphane;phosphoric acid
CID 174472926
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
decylsulfanylphosphonic acid
CID 21217457

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxysulfanylbutane;phosphoric acid?
The IUPAC name of 1-hydroperoxysulfanylbutane;phosphoric acid (CID 88807884) is 1-hydroperoxysulfanylbutane;phosphoric acid.
What is the SMILES notation for 1-hydroperoxysulfanylbutane;phosphoric acid?
The canonical SMILES for 1-hydroperoxysulfanylbutane;phosphoric acid is CCCCSOO.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1-hydroperoxysulfanylbutane;phosphoric acid?
The InChIKey is AGICDVSPQUUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S.2H3O4P/c1-2-3-4-7-6-5;2*1-5(2,3)4/h5H,2-4H2,1H3;2*(H3,1,2,3,4).
What are the key properties of 1-hydroperoxysulfanylbutane;phosphoric acid?
1-hydroperoxysulfanylbutane;phosphoric acid has a molecular weight of 318.18 g/mol, XLogP of 0.07, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxysulfanylbutane;phosphoric acid is sourced from PubChem (CID 88807884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).