2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate

C15H23O7PS2 — CID 90341374

IUPAC2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)c1cccc(O)c1
InChIInChI=1S/C15H23O7PS2/c1-3-20-23(18,21-4-2)22-9-11-25-24-10-8-19-15(17)13-6-5-7-14(16)12-13/h5-7,12,16H,3-4,8-11H2,1-2H3
InChIKeyRYPUKIBKJMQBCP-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.13
Rot. Bonds13

About 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate

2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate (PubChem CID 90341374) has the molecular formula C15H23O7PS2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate
PubChem CID90341374
Molecular FormulaC15H23O7PS2
Molecular Weight410.45 g/mol
Exact Mass410.06
IUPAC Name2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate
SMILESCCOP(=O)(OCC)OCCSSCCOC(=O)c1cccc(O)c1
InChIInChI=1S/C15H23O7PS2/c1-3-20-23(18,21-4-2)22-9-11-25-24-10-8-19-15(17)13-6-5-7-14(16)12-13/h5-7,12,16H,3-4,8-11H2,1-2H3
InChIKeyRYPUKIBKJMQBCP-UHFFFAOYSA-N
XLogP4.13
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate
CID 135223649
2-(butyldisulfanyl)ethyl benzoate
CID 101248651
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 77050639
diethyl benzene-1,3-dicarboxylate
CID 12491
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
benzyl 3-hydroxybenzoate
CID 11736317
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate?
The IUPAC name of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate (CID 90341374) is 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate.
What is the SMILES notation for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate?
The canonical SMILES for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate is CCOP(=O)(OCC)OCCSSCCOC(=O)c1cccc(O)c1.
What is the InChIKey of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate?
The InChIKey is RYPUKIBKJMQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O7PS2/c1-3-20-23(18,21-4-2)22-9-11-25-24-10-8-19-15(17)13-6-5-7-14(16)12-13/h5-7,12,16H,3-4,8-11H2,1-2H3.
What are the key properties of 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate?
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate has a molecular weight of 410.45 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate is sourced from PubChem (CID 90341374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).