36-phosphonohexatriacontanedithioic acid

C36H73O3PS2 — CID 87683271

IUPAC36-phosphonohexatriacontanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C36H73O3PS2/c37-40(38,39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(41)42/h1-35H2,(H,41,42)(H2,37,38,39)
InChIKeyQPZQKGKYXYTWHQ-UHFFFAOYSA-N
MW649.09 g/mol
LogP13.68
Rot. Bonds36

About 36-phosphonohexatriacontanedithioic acid

36-phosphonohexatriacontanedithioic acid (PubChem CID 87683271) has the molecular formula C36H73O3PS2 and a molecular weight of 649.09 g/mol. Its IUPAC name is 36-phosphonohexatriacontanedithioic acid.

Molecular Properties

Compound Name36-phosphonohexatriacontanedithioic acid
PubChem CID87683271
Molecular FormulaC36H73O3PS2
Molecular Weight649.09 g/mol
Exact Mass648.47
IUPAC Name36-phosphonohexatriacontanedithioic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C36H73O3PS2/c37-40(38,39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(41)42/h1-35H2,(H,41,42)(H2,37,38,39)
InChIKeyQPZQKGKYXYTWHQ-UHFFFAOYSA-N
XLogP13.68
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 513.68
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
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 36-phosphonohexatriacontanedithioic acid?
The IUPAC name of 36-phosphonohexatriacontanedithioic acid (CID 87683271) is 36-phosphonohexatriacontanedithioic acid.
What is the SMILES notation for 36-phosphonohexatriacontanedithioic acid?
The canonical SMILES for 36-phosphonohexatriacontanedithioic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 36-phosphonohexatriacontanedithioic acid?
The InChIKey is QPZQKGKYXYTWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73O3PS2/c37-40(38,39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(41)42/h1-35H2,(H,41,42)(H2,37,38,39).
What are the key properties of 36-phosphonohexatriacontanedithioic acid?
36-phosphonohexatriacontanedithioic acid has a molecular weight of 649.09 g/mol, XLogP of 13.68, 36 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-phosphonohexatriacontanedithioic acid is sourced from PubChem (CID 87683271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).