14-phosphonotetradecanedithioic acid

C14H29O3PS2 — CID 87684904

IUPAC14-phosphonotetradecanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C14H29O3PS2/c15-18(16,17)13-11-9-7-5-3-1-2-4-6-8-10-12-14(19)20/h1-13H2,(H,19,20)(H2,15,16,17)
InChIKeyAXTXZLJFQUWMRT-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.10
Rot. Bonds14

About 14-phosphonotetradecanedithioic acid

14-phosphonotetradecanedithioic acid (PubChem CID 87684904) has the molecular formula C14H29O3PS2 and a molecular weight of 340.49 g/mol. Its IUPAC name is 14-phosphonotetradecanedithioic acid.

Molecular Properties

Compound Name14-phosphonotetradecanedithioic acid
PubChem CID87684904
Molecular FormulaC14H29O3PS2
Molecular Weight340.49 g/mol
Exact Mass340.13
IUPAC Name14-phosphonotetradecanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C14H29O3PS2/c15-18(16,17)13-11-9-7-5-3-1-2-4-6-8-10-12-14(19)20/h1-13H2,(H,19,20)(H2,15,16,17)
InChIKeyAXTXZLJFQUWMRT-UHFFFAOYSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.10
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

36-phosphonohexatriacontanedithioic acid
CID 87683271
23-phosphonotricosanedithioic acid
CID 87684574
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 14-phosphonotetradecanedithioic acid?
The IUPAC name of 14-phosphonotetradecanedithioic acid (CID 87684904) is 14-phosphonotetradecanedithioic acid.
What is the SMILES notation for 14-phosphonotetradecanedithioic acid?
The canonical SMILES for 14-phosphonotetradecanedithioic acid is O=P(O)(O)CCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 14-phosphonotetradecanedithioic acid?
The InChIKey is AXTXZLJFQUWMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O3PS2/c15-18(16,17)13-11-9-7-5-3-1-2-4-6-8-10-12-14(19)20/h1-13H2,(H,19,20)(H2,15,16,17).
What are the key properties of 14-phosphonotetradecanedithioic acid?
14-phosphonotetradecanedithioic acid has a molecular weight of 340.49 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phosphonotetradecanedithioic acid is sourced from PubChem (CID 87684904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).