docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C28H56O6P2S2Zn — CID 175022672

IUPACdocosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C28H50.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*1-4(2,3)5;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*(H3,1,2,3,5);
InChIKeyXMPVAHOWZPTGMK-UHFFFAOYSA-N
MW680.22 g/mol
LogP8.42
Rot. Bonds21

About docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 175022672) has the molecular formula C28H56O6P2S2Zn and a molecular weight of 680.22 g/mol. Its IUPAC name is docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Namedocosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID175022672
Molecular FormulaC28H56O6P2S2Zn
Molecular Weight680.22 g/mol
Exact Mass678.23
IUPAC Namedocosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C28H50.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*1-4(2,3)5;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*(H3,1,2,3,5);
InChIKeyXMPVAHOWZPTGMK-UHFFFAOYSA-N
XLogP8.42
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.22
LogP ≤ 58.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173455450
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
hexylbenzene;hydrogen peroxide
CID 90001206
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
dodecylbenzene;sulfane
CID 20560423
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 175022672) is docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is CCCCCCCCCCCCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn].
What is the InChIKey of docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is XMPVAHOWZPTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;2*1-4(2,3)5;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*(H3,1,2,3,5);.
What are the key properties of docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 680.22 g/mol, XLogP of 8.42, 21 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 175022672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).