bis(1-ethylsulfanylhexadecane);phosphoric acid

C36H79O4PS2 — CID 87835092

IUPACbis(1-ethylsulfanylhexadecane);phosphoric acid
SMILESCCCCCCCCCCCCCCCCSCC.CCCCCCCCCCCCCCCCSCC.O=P(O)(O)O
InChIInChI=1S/2C18H38S.H3O4P/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2;1-5(2,3)4/h2*3-18H2,1-2H3;(H3,1,2,3,4)
InChIKeyRHUBIHPGRGDRGW-UHFFFAOYSA-N
MW671.13 g/mol
LogP13.51
Rot. Bonds32

About bis(1-ethylsulfanylhexadecane);phosphoric acid

bis(1-ethylsulfanylhexadecane);phosphoric acid (PubChem CID 87835092) has the molecular formula C36H79O4PS2 and a molecular weight of 671.13 g/mol. Its IUPAC name is bis(1-ethylsulfanylhexadecane);phosphoric acid.

Molecular Properties

Compound Namebis(1-ethylsulfanylhexadecane);phosphoric acid
PubChem CID87835092
Molecular FormulaC36H79O4PS2
Molecular Weight671.13 g/mol
Exact Mass670.52
IUPAC Namebis(1-ethylsulfanylhexadecane);phosphoric acid
SMILESCCCCCCCCCCCCCCCCSCC.CCCCCCCCCCCCCCCCSCC.O=P(O)(O)O
InChIInChI=1S/2C18H38S.H3O4P/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2;1-5(2,3)4/h2*3-18H2,1-2H3;(H3,1,2,3,4)
InChIKeyRHUBIHPGRGDRGW-UHFFFAOYSA-N
XLogP13.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.13
LogP ≤ 513.51
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'}

Analyze bis(1-ethylsulfanylhexadecane);phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
1-ethylsulfanyltetradecane
CID 20788610
1-ethylsulfanyldodecane
CID 534448
dodecane;phosphoric acid
CID 88801558
2-octadecylsulfanylethylphosphonic acid
CID 71424321
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
decylsulfanylphosphonic acid
CID 21217457
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylsulfanylhexadecane);phosphoric acid?
The IUPAC name of bis(1-ethylsulfanylhexadecane);phosphoric acid (CID 87835092) is bis(1-ethylsulfanylhexadecane);phosphoric acid.
What is the SMILES notation for bis(1-ethylsulfanylhexadecane);phosphoric acid?
The canonical SMILES for bis(1-ethylsulfanylhexadecane);phosphoric acid is CCCCCCCCCCCCCCCCSCC.CCCCCCCCCCCCCCCCSCC.O=P(O)(O)O.
What is the InChIKey of bis(1-ethylsulfanylhexadecane);phosphoric acid?
The InChIKey is RHUBIHPGRGDRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H38S.H3O4P/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2;1-5(2,3)4/h2*3-18H2,1-2H3;(H3,1,2,3,4).
What are the key properties of bis(1-ethylsulfanylhexadecane);phosphoric acid?
bis(1-ethylsulfanylhexadecane);phosphoric acid has a molecular weight of 671.13 g/mol, XLogP of 13.51, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylsulfanylhexadecane);phosphoric acid is sourced from PubChem (CID 87835092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).