12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid

C24H52O6P2S2 — CID 121235679

IUPAC12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCSSCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C24H52O6P2S2/c25-31(26,27)21-17-13-9-5-1-3-7-11-15-19-23-33-34-24-20-16-12-8-4-2-6-10-14-18-22-32(28,29)30/h1-24H2,(H2,25,26,27)(H2,28,29,30)
InChIKeyXJGYOWXGUBDOGH-UHFFFAOYSA-N
MW562.76 g/mol
LogP8.53
Rot. Bonds27

About 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid

12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid (PubChem CID 121235679) has the molecular formula C24H52O6P2S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid.

Molecular Properties

Compound Name12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid
PubChem CID121235679
Molecular FormulaC24H52O6P2S2
Molecular Weight562.76 g/mol
Exact Mass562.27
IUPAC Name12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCSSCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C24H52O6P2S2/c25-31(26,27)21-17-13-9-5-1-3-7-11-15-19-23-33-34-24-20-16-12-8-4-2-6-10-14-18-22-32(28,29)30/h1-24H2,(H2,25,26,27)(H2,28,29,30)
InChIKeyXJGYOWXGUBDOGH-UHFFFAOYSA-N
XLogP8.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phosphonopentylphosphonic acid
CID 2773804
19-bromononadecylphosphonic acid
CID 87687011
17-iodoheptadecylphosphonic acid
CID 87684337
38-bromooctatriacontylphosphonic acid
CID 87683541
24-sulfanyltetracosylphosphonic acid
CID 87685471
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118
5-bromopentylphosphonic acid
CID 22708594
7-sulfanylheptylphosphonic acid
CID 87685663
hexylphosphonic acid;octylphosphonic acid
CID 155346901
10-iododecylphosphonic acid
CID 87686645

Frequently Asked Questions

What is the IUPAC name of 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid?
The IUPAC name of 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid (CID 121235679) is 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid.
What is the SMILES notation for 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid?
The canonical SMILES for 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCSSCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid?
The InChIKey is XJGYOWXGUBDOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52O6P2S2/c25-31(26,27)21-17-13-9-5-1-3-7-11-15-19-23-33-34-24-20-16-12-8-4-2-6-10-14-18-22-32(28,29)30/h1-24H2,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid?
12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid has a molecular weight of 562.76 g/mol, XLogP of 8.53, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(12-phosphonododecyldisulfanyl)dodecylphosphonic acid is sourced from PubChem (CID 121235679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).