2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate

C14H21O6PS2 — CID 135223649

IUPAC2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate
SMILESCCOP(C)(=O)OCCSSCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H21O6PS2/c1-3-19-21(2,17)20-9-11-23-22-10-8-18-14(16)12-4-6-13(15)7-5-12/h4-7,15H,3,8-11H2,1-2H3
InChIKeyRBPOWAZJIAEUMQ-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.81
Rot. Bonds11

About 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate

2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate (PubChem CID 135223649) has the molecular formula C14H21O6PS2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate
PubChem CID135223649
Molecular FormulaC14H21O6PS2
Molecular Weight380.42 g/mol
Exact Mass380.05
IUPAC Name2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate
SMILESCCOP(C)(=O)OCCSSCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H21O6PS2/c1-3-19-21(2,17)20-9-11-23-22-10-8-18-14(16)12-4-6-13(15)7-5-12/h4-7,15H,3,8-11H2,1-2H3
InChIKeyRBPOWAZJIAEUMQ-UHFFFAOYSA-N
XLogP3.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-diethoxyphosphoryloxyethyldisulfanyl)ethyl 3-hydroxybenzoate
CID 90341374
propyl 4-hydroxybenzoate
CID 66683808
2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate
CID 175442784
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
CID 155017111
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate?
The IUPAC name of 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate (CID 135223649) is 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate?
The canonical SMILES for 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate is CCOP(C)(=O)OCCSSCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate?
The InChIKey is RBPOWAZJIAEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O6PS2/c1-3-19-21(2,17)20-9-11-23-22-10-8-18-14(16)12-4-6-13(15)7-5-12/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate?
2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate has a molecular weight of 380.42 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate is sourced from PubChem (CID 135223649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).