bis(1-ethylsulfanyloctane);phosphoric acid

C20H47O4PS2 — CID 87835003

IUPACbis(1-ethylsulfanyloctane);phosphoric acid
SMILESCCCCCCCCSCC.CCCCCCCCSCC.O=P(O)(O)O
InChIInChI=1S/2C10H22S.H3O4P/c2*1-3-5-6-7-8-9-10-11-4-2;1-5(2,3)4/h2*3-10H2,1-2H3;(H3,1,2,3,4)
InChIKeyVAPOZYXBSKEIBG-UHFFFAOYSA-N
MW446.70 g/mol
LogP7.27
Rot. Bonds16

About bis(1-ethylsulfanyloctane);phosphoric acid

bis(1-ethylsulfanyloctane);phosphoric acid (PubChem CID 87835003) has the molecular formula C20H47O4PS2 and a molecular weight of 446.70 g/mol. Its IUPAC name is bis(1-ethylsulfanyloctane);phosphoric acid.

Molecular Properties

Compound Namebis(1-ethylsulfanyloctane);phosphoric acid
PubChem CID87835003
Molecular FormulaC20H47O4PS2
Molecular Weight446.70 g/mol
Exact Mass446.27
IUPAC Namebis(1-ethylsulfanyloctane);phosphoric acid
SMILESCCCCCCCCSCC.CCCCCCCCSCC.O=P(O)(O)O
InChIInChI=1S/2C10H22S.H3O4P/c2*1-3-5-6-7-8-9-10-11-4-2;1-5(2,3)4/h2*3-10H2,1-2H3;(H3,1,2,3,4)
InChIKeyVAPOZYXBSKEIBG-UHFFFAOYSA-N
XLogP7.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 57.27
H-Bond Donors ≤ 53
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

bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
1-ethylsulfanyltetradecane
CID 20788610
1-ethylsulfanyldodecane
CID 534448
dodecane;phosphoric acid
CID 88801558
2-octadecylsulfanylethylphosphonic acid
CID 71424321
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
decylsulfanylphosphonic acid
CID 21217457
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylsulfanyloctane);phosphoric acid?
The IUPAC name of bis(1-ethylsulfanyloctane);phosphoric acid (CID 87835003) is bis(1-ethylsulfanyloctane);phosphoric acid.
What is the SMILES notation for bis(1-ethylsulfanyloctane);phosphoric acid?
The canonical SMILES for bis(1-ethylsulfanyloctane);phosphoric acid is CCCCCCCCSCC.CCCCCCCCSCC.O=P(O)(O)O.
What is the InChIKey of bis(1-ethylsulfanyloctane);phosphoric acid?
The InChIKey is VAPOZYXBSKEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22S.H3O4P/c2*1-3-5-6-7-8-9-10-11-4-2;1-5(2,3)4/h2*3-10H2,1-2H3;(H3,1,2,3,4).
What are the key properties of bis(1-ethylsulfanyloctane);phosphoric acid?
bis(1-ethylsulfanyloctane);phosphoric acid has a molecular weight of 446.70 g/mol, XLogP of 7.27, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylsulfanyloctane);phosphoric acid is sourced from PubChem (CID 87835003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).