[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid

C32H57O7PS — CID 140991791

IUPAC[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid
SMILESCCCCCCCCSCCCCCCCC(Oc1ccc(C(C)(C)C)cc1)C(C)OP(=O)(O)C(=O)OOCCC
InChIInChI=1S/C32H57O7PS/c1-7-9-10-11-14-17-25-41-26-18-15-12-13-16-19-30(37-29-22-20-28(21-23-29)32(4,5)6)27(3)39-40(34,35)31(33)38-36-24-8-2/h20-23,27,30H,7-19,24-26H2,1-6H3,(H,34,35)
InChIKeyBINDBGCFZWERIE-UHFFFAOYSA-N
MW616.84 g/mol
LogP10.23
Rot. Bonds24

About [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid

[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid (PubChem CID 140991791) has the molecular formula C32H57O7PS and a molecular weight of 616.84 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid
PubChem CID140991791
Molecular FormulaC32H57O7PS
Molecular Weight616.84 g/mol
Exact Mass616.36
IUPAC Name[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid
SMILESCCCCCCCCSCCCCCCCC(Oc1ccc(C(C)(C)C)cc1)C(C)OP(=O)(O)C(=O)OOCCC
InChIInChI=1S/C32H57O7PS/c1-7-9-10-11-14-17-25-41-26-18-15-12-13-16-19-30(37-29-22-20-28(21-23-29)32(4,5)6)27(3)39-40(34,35)31(33)38-36-24-8-2/h20-23,27,30H,7-19,24-26H2,1-6H3,(H,34,35)
InChIKeyBINDBGCFZWERIE-UHFFFAOYSA-N
XLogP10.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid with MolForge

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Related Compounds

bis(3-phenoxyundecan-2-yl) hydrogen phosphate
CID 139880759
[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
CID 151015574
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid
CID 139831059
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 174606335
2-hexadecylsulfanylethoxy dihydrogen phosphate
CID 87744656
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
2-(4-heptylsulfanylphenoxy)decanoate
CID 140615247

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid?
The IUPAC name of [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid (CID 140991791) is [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid?
The canonical SMILES for [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid is CCCCCCCCSCCCCCCCC(Oc1ccc(C(C)(C)C)cc1)C(C)OP(=O)(O)C(=O)OOCCC.
What is the InChIKey of [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid?
The InChIKey is BINDBGCFZWERIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57O7PS/c1-7-9-10-11-14-17-25-41-26-18-15-12-13-16-19-30(37-29-22-20-28(21-23-29)32(4,5)6)27(3)39-40(34,35)31(33)38-36-24-8-2/h20-23,27,30H,7-19,24-26H2,1-6H3,(H,34,35).
What are the key properties of [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid?
[3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid has a molecular weight of 616.84 g/mol, XLogP of 10.23, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-10-octylsulfanyldecan-2-yl]oxy-propylperoxycarbonylphosphinic acid is sourced from PubChem (CID 140991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).