dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate

C8H24O7P2S2 — CID 172782020

IUPACdihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate
SMILESCCCCCC(CC)SP(O)(O)=S.O.O=P(O)(O)O
InChIInChI=1S/C8H19O2PS2.H3O4P.H2O/c1-3-5-6-7-8(4-2)13-11(9,10)12;1-5(2,3)4;/h8H,3-7H2,1-2H3,(H2,9,10,12);(H3,1,2,3,4);1H2
InChIKeyUJNNLTZROAVJBV-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.53
Rot. Bonds7

About dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate

dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate (PubChem CID 172782020) has the molecular formula C8H24O7P2S2 and a molecular weight of 358.36 g/mol. Its IUPAC name is dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate.

Molecular Properties

Compound Namedihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate
PubChem CID172782020
Molecular FormulaC8H24O7P2S2
Molecular Weight358.36 g/mol
Exact Mass358.04
IUPAC Namedihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate
SMILESCCCCCC(CC)SP(O)(O)=S.O.O=P(O)(O)O
InChIInChI=1S/C8H19O2PS2.H3O4P.H2O/c1-3-5-6-7-8(4-2)13-11(9,10)12;1-5(2,3)4;/h8H,3-7H2,1-2H3,(H2,9,10,12);(H3,1,2,3,4);1H2
InChIKeyUJNNLTZROAVJBV-UHFFFAOYSA-N
XLogP1.53
TPSA149.72 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
3-octan-3-ylsulfanyloctane
CID 15742914
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
dodecane;phosphoric acid
CID 88801558
3-nonan-3-ylsulfanylnonane
CID 54313022
2-octan-3-ylsulfanylacetic acid
CID 146585944
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
nonan-3-ylphosphonic acid
CID 151472369
sodium;hexane-1,1-diamine;hydride;phosphoric acid
CID 175253619
bis(hexane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222467
1-phosphonododecylphosphonic acid
CID 6454178

Frequently Asked Questions

What is the IUPAC name of dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate?
The IUPAC name of dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate (CID 172782020) is dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate.
What is the SMILES notation for dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate?
The canonical SMILES for dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate is CCCCCC(CC)SP(O)(O)=S.O.O=P(O)(O)O.
What is the InChIKey of dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate?
The InChIKey is UJNNLTZROAVJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2PS2.H3O4P.H2O/c1-3-5-6-7-8(4-2)13-11(9,10)12;1-5(2,3)4;/h8H,3-7H2,1-2H3,(H2,9,10,12);(H3,1,2,3,4);1H2.
What are the key properties of dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate?
dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate has a molecular weight of 358.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-octan-3-ylsulfanyl-sulfanylidene-λ5-phosphane;phosphoric acid;hydrate is sourced from PubChem (CID 172782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).