1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C22H44O6P2S2Zn — CID 173024798

IUPAC1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCc1ccccc1CCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C22H38.2H3O3PS.Zn/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*1-4(2,3)5;/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H3,1,2,3,5);
InChIKeyVHIXYNZSAOHGND-UHFFFAOYSA-N
MW596.06 g/mol
LogP5.87
Rot. Bonds14

About 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 173024798) has the molecular formula C22H44O6P2S2Zn and a molecular weight of 596.06 g/mol. Its IUPAC name is 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Name1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID173024798
Molecular FormulaC22H44O6P2S2Zn
Molecular Weight596.06 g/mol
Exact Mass594.13
IUPAC Name1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCc1ccccc1CCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C22H38.2H3O3PS.Zn/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*1-4(2,3)5;/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H3,1,2,3,5);
InChIKeyVHIXYNZSAOHGND-UHFFFAOYSA-N
XLogP5.87
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 55.87
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'}

Analyze 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-di(tridecyl)benzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173300670
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 175022672
dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173455450
1,2-didecylbenzene;phosphonous acid
CID 70526437
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209

Frequently Asked Questions

What is the IUPAC name of 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 173024798) is 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is CCCCCCCCc1ccccc1CCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn].
What is the InChIKey of 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is VHIXYNZSAOHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38.2H3O3PS.Zn/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*1-4(2,3)5;/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H3,1,2,3,5);.
What are the key properties of 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 596.06 g/mol, XLogP of 5.87, 14 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 173024798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).