2-phosphonooxyoctadecanedithioic acid

C18H37O4PS2 — CID 87857432

IUPAC2-phosphonooxyoctadecanedithioic acid
SMILESCCCCCCCCCCCCCCCCC(OP(=O)(O)O)C(=S)S
InChIInChI=1S/C18H37O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(24)25)22-23(19,20)21/h17H,2-16H2,1H3,(H,24,25)(H2,19,20,21)
InChIKeyOZJXGAFMBCAZST-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.59
Rot. Bonds18

About 2-phosphonooxyoctadecanedithioic acid

2-phosphonooxyoctadecanedithioic acid (PubChem CID 87857432) has the molecular formula C18H37O4PS2 and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-phosphonooxyoctadecanedithioic acid.

Molecular Properties

Compound Name2-phosphonooxyoctadecanedithioic acid
PubChem CID87857432
Molecular FormulaC18H37O4PS2
Molecular Weight412.60 g/mol
Exact Mass412.19
IUPAC Name2-phosphonooxyoctadecanedithioic acid
SMILESCCCCCCCCCCCCCCCCC(OP(=O)(O)O)C(=S)S
InChIInChI=1S/C18H37O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(24)25)22-23(19,20)21/h17H,2-16H2,1H3,(H,24,25)(H2,19,20,21)
InChIKeyOZJXGAFMBCAZST-UHFFFAOYSA-N
XLogP6.59
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.59
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-phosphonooxyoctadecanedithioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyoctadecanedithioic acid?
The IUPAC name of 2-phosphonooxyoctadecanedithioic acid (CID 87857432) is 2-phosphonooxyoctadecanedithioic acid.
What is the SMILES notation for 2-phosphonooxyoctadecanedithioic acid?
The canonical SMILES for 2-phosphonooxyoctadecanedithioic acid is CCCCCCCCCCCCCCCCC(OP(=O)(O)O)C(=S)S.
What is the InChIKey of 2-phosphonooxyoctadecanedithioic acid?
The InChIKey is OZJXGAFMBCAZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(24)25)22-23(19,20)21/h17H,2-16H2,1H3,(H,24,25)(H2,19,20,21).
What are the key properties of 2-phosphonooxyoctadecanedithioic acid?
2-phosphonooxyoctadecanedithioic acid has a molecular weight of 412.60 g/mol, XLogP of 6.59, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyoctadecanedithioic acid is sourced from PubChem (CID 87857432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).