dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate

C42H81O7PS3 — CID 54464519

IUPACdodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate
SMILESCCCCCCCCCCCCOC(=O)COP(=S)(SCC(=O)OCCCCCCCCCCCC)SCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H81O7PS3/c1-4-7-10-13-16-19-22-25-28-31-34-46-40(43)37-49-50(51,52-38-41(44)47-35-32-29-26-23-20-17-14-11-8-5-2)53-39-42(45)48-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3
InChIKeyXDXKQKXAOKXFFM-UHFFFAOYSA-N
MW825.28 g/mol
LogP14.09
Rot. Bonds42

About dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate

dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate (PubChem CID 54464519) has the molecular formula C42H81O7PS3 and a molecular weight of 825.28 g/mol. Its IUPAC name is dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate.

Molecular Properties

Compound Namedodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate
PubChem CID54464519
Molecular FormulaC42H81O7PS3
Molecular Weight825.28 g/mol
Exact Mass824.49
IUPAC Namedodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate
SMILESCCCCCCCCCCCCOC(=O)COP(=S)(SCC(=O)OCCCCCCCCCCCC)SCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H81O7PS3/c1-4-7-10-13-16-19-22-25-28-31-34-46-40(43)37-49-50(51,52-38-41(44)47-35-32-29-26-23-20-17-14-11-8-5-2)53-39-42(45)48-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3
InChIKeyXDXKQKXAOKXFFM-UHFFFAOYSA-N
XLogP14.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.28
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate?
The IUPAC name of dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate (CID 54464519) is dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate.
What is the SMILES notation for dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate?
The canonical SMILES for dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate is CCCCCCCCCCCCOC(=O)COP(=S)(SCC(=O)OCCCCCCCCCCCC)SCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate?
The InChIKey is XDXKQKXAOKXFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81O7PS3/c1-4-7-10-13-16-19-22-25-28-31-34-46-40(43)37-49-50(51,52-38-41(44)47-35-32-29-26-23-20-17-14-11-8-5-2)53-39-42(45)48-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3.
What are the key properties of dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate?
dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate has a molecular weight of 825.28 g/mol, XLogP of 14.09, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate is sourced from PubChem (CID 54464519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).