bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane

C34H55O4PS2 — CID 88718459

IUPACbis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCC(COc1ccccc1)OP(=S)(S)OC(CCCCCCCCC)COc1ccccc1
InChIInChI=1S/C34H55O4PS2/c1-3-5-7-9-11-13-17-27-33(29-35-31-23-19-15-20-24-31)37-39(40,41)38-34(28-18-14-12-10-8-6-4-2)30-36-32-25-21-16-22-26-32/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H,40,41)
InChIKeyQGYDMUAYAKXQNL-UHFFFAOYSA-N
MW622.92 g/mol
LogP11.35
Rot. Bonds26

About bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane

bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88718459) has the molecular formula C34H55O4PS2 and a molecular weight of 622.92 g/mol. Its IUPAC name is bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88718459
Molecular FormulaC34H55O4PS2
Molecular Weight622.92 g/mol
Exact Mass622.33
IUPAC Namebis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCC(COc1ccccc1)OP(=S)(S)OC(CCCCCCCCC)COc1ccccc1
InChIInChI=1S/C34H55O4PS2/c1-3-5-7-9-11-13-17-27-33(29-35-31-23-19-15-20-24-31)37-39(40,41)38-34(28-18-14-12-10-8-6-4-2)30-36-32-25-21-16-22-26-32/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H,40,41)
InChIKeyQGYDMUAYAKXQNL-UHFFFAOYSA-N
XLogP11.35
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
2,6-dimethyldodecoxybenzene
CID 163303723
1-phenoxytetradecan-2-ol
CID 11609222
2,6-dimethyltetradecoxybenzene
CID 163303720
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
tetracosan-8-yloxybenzene
CID 154135377
1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene
CID 102036494
1-phenoxyheptan-2-ol
CID 12731443
N-methyl-1-phenoxynonan-2-amine
CID 63416660

Frequently Asked Questions

What is the IUPAC name of bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane (CID 88718459) is bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCCCCCC(COc1ccccc1)OP(=S)(S)OC(CCCCCCCCC)COc1ccccc1.
What is the InChIKey of bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is QGYDMUAYAKXQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55O4PS2/c1-3-5-7-9-11-13-17-27-33(29-35-31-23-19-15-20-24-31)37-39(40,41)38-34(28-18-14-12-10-8-6-4-2)30-36-32-25-21-16-22-26-32/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H,40,41).
What are the key properties of bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 622.92 g/mol, XLogP of 11.35, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).