[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid

C32H57O6PS — CID 151015574

IUPAC[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OOP(=O)(OCCC)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H57O6PS/c1-7-9-14-18-28(29-19-21-30(22-20-29)32(4,5)6)23-26-40-25-16-13-11-10-12-15-17-27(3)37-38-39(35,31(33)34)36-24-8-2/h19-22,27-28H,7-18,23-26H2,1-6H3,(H,33,34)
InChIKeyLWZQLBXOFWXZJM-UHFFFAOYSA-N
MW600.84 g/mol
LogP11.14
Rot. Bonds24

About [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid

[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid (PubChem CID 151015574) has the molecular formula C32H57O6PS and a molecular weight of 600.84 g/mol. Its IUPAC name is [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid.

Molecular Properties

Compound Name[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
PubChem CID151015574
Molecular FormulaC32H57O6PS
Molecular Weight600.84 g/mol
Exact Mass600.36
IUPAC Name[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OOP(=O)(OCCC)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H57O6PS/c1-7-9-14-18-28(29-19-21-30(22-20-29)32(4,5)6)23-26-40-25-16-13-11-10-12-15-17-27(3)37-38-39(35,31(33)34)36-24-8-2/h19-22,27-28H,7-18,23-26H2,1-6H3,(H,33,34)
InChIKeyLWZQLBXOFWXZJM-UHFFFAOYSA-N
XLogP11.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid
CID 140991791
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium
CID 173307149
bis(3-phenyldecyl) carbonate
CID 67180027
7-phenyldodecyl hydrogen carbonate
CID 67181032
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440
2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid
CID 140991785
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
4-hexadecan-7-ylphenol
CID 71320883

Frequently Asked Questions

What is the IUPAC name of [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid?
The IUPAC name of [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid (CID 151015574) is [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid.
What is the SMILES notation for [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid?
The canonical SMILES for [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid is CCCCCC(CCSCCCCCCCCC(C)OOP(=O)(OCCC)C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid?
The InChIKey is LWZQLBXOFWXZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57O6PS/c1-7-9-14-18-28(29-19-21-30(22-20-29)32(4,5)6)23-26-40-25-16-13-11-10-12-15-17-27(3)37-38-39(35,31(33)34)36-24-8-2/h19-22,27-28H,7-18,23-26H2,1-6H3,(H,33,34).
What are the key properties of [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid?
[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid has a molecular weight of 600.84 g/mol, XLogP of 11.14, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid is sourced from PubChem (CID 151015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).