23-phosphonotricosanedithioic acid

C23H47O3PS2 — CID 87684574

IUPAC23-phosphonotricosanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C23H47O3PS2/c24-27(25,26)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(28)29/h1-22H2,(H,28,29)(H2,24,25,26)
InChIKeyYGQQVFXRALJTNB-UHFFFAOYSA-N
MW466.73 g/mol
LogP8.61
Rot. Bonds23

About 23-phosphonotricosanedithioic acid

23-phosphonotricosanedithioic acid (PubChem CID 87684574) has the molecular formula C23H47O3PS2 and a molecular weight of 466.73 g/mol. Its IUPAC name is 23-phosphonotricosanedithioic acid.

Molecular Properties

Compound Name23-phosphonotricosanedithioic acid
PubChem CID87684574
Molecular FormulaC23H47O3PS2
Molecular Weight466.73 g/mol
Exact Mass466.27
IUPAC Name23-phosphonotricosanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C23H47O3PS2/c24-27(25,26)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(28)29/h1-22H2,(H,28,29)(H2,24,25,26)
InChIKeyYGQQVFXRALJTNB-UHFFFAOYSA-N
XLogP8.61
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

14-phosphonotetradecanedithioic acid
CID 87684904
36-phosphonohexatriacontanedithioic acid
CID 87683271
5-phosphonopentylphosphonic acid
CID 2773804
37-phosphonoheptatriacontylcarbamodithioic acid
CID 87684557
36-phosphonohexatriacontylcarbamodithioic acid
CID 87684636
35-phosphonopentatriacontylcarbamodithioic acid
CID 87683547
11-phosphonooxyundecanedithioic acid
CID 87685706
33-phosphonotritriacontanoic acid
CID 87686825
10-phosphonodecanoic acid
CID 87400342
17-phosphonoheptadecanoic acid
CID 87457522
24-sulfanyltetracosylphosphonic acid
CID 87685471
7-sulfanylheptylphosphonic acid
CID 87685663

Frequently Asked Questions

What is the IUPAC name of 23-phosphonotricosanedithioic acid?
The IUPAC name of 23-phosphonotricosanedithioic acid (CID 87684574) is 23-phosphonotricosanedithioic acid.
What is the SMILES notation for 23-phosphonotricosanedithioic acid?
The canonical SMILES for 23-phosphonotricosanedithioic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 23-phosphonotricosanedithioic acid?
The InChIKey is YGQQVFXRALJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47O3PS2/c24-27(25,26)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(28)29/h1-22H2,(H,28,29)(H2,24,25,26).
What are the key properties of 23-phosphonotricosanedithioic acid?
23-phosphonotricosanedithioic acid has a molecular weight of 466.73 g/mol, XLogP of 8.61, 23 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-phosphonotricosanedithioic acid is sourced from PubChem (CID 87684574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).