tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)

C54H93O15P3S3 — CID 173455063

IUPACtris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/3C18H28O2.3H3O3PS/c3*1-3-5-6-7-8-9-11-16-12-14-17(15-13-16)20-18(19)10-4-2;3*1-4(2,3)5/h3*12-15H,3-11H2,1-2H3;3*(H3,1,2,3,5)
InChIKeyBTLSNAYHNUYECB-UHFFFAOYSA-N
MW1171.45 g/mol
LogP13.45
Rot. Bonds30

About tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)

tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173455063) has the molecular formula C54H93O15P3S3 and a molecular weight of 1171.45 g/mol. Its IUPAC name is tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Nametris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173455063
Molecular FormulaC54H93O15P3S3
Molecular Weight1171.45 g/mol
Exact Mass1170.49
IUPAC Nametris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/3C18H28O2.3H3O3PS/c3*1-3-5-6-7-8-9-11-16-12-14-17(15-13-16)20-18(19)10-4-2;3*1-4(2,3)5/h3*12-15H,3-11H2,1-2H3;3*(H3,1,2,3,5)
InChIKeyBTLSNAYHNUYECB-UHFFFAOYSA-N
XLogP13.45
TPSA260.97 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.45
LogP ≤ 513.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-decylphenyl) acetate
CID 57064765
(4-tetradecylphenyl) 2-phosphanyloxyacetate
CID 57046883
(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
CID 21446658
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
butyl (4-decylphenyl) carbonate
CID 118690266
(4-aminophenyl) hexadecanoate
CID 12781238

Frequently Asked Questions

What is the IUPAC name of tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173455063) is tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane) is CCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.CCCCCCCCc1ccc(OC(=O)CCC)cc1.OP(O)(O)=S.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is BTLSNAYHNUYECB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H28O2.3H3O3PS/c3*1-3-5-6-7-8-9-11-16-12-14-17(15-13-16)20-18(19)10-4-2;3*1-4(2,3)5/h3*12-15H,3-11H2,1-2H3;3*(H3,1,2,3,5).
What are the key properties of tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)?
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 1171.45 g/mol, XLogP of 13.45, 30 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173455063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).