2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate

C16H22O9S — CID 58265165

IUPAC2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCOCCOCCC1CC(=O)Oc2cc(O)ccc21
InChIInChI=1S/C16H22O9S/c1-21-26(19,20)24-9-8-23-7-6-22-5-4-12-10-16(18)25-15-11-13(17)2-3-14(12)15/h2-3,11-12,17H,4-10H2,1H3
InChIKeyLDRAQRCPYOHWDU-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.12
Rot. Bonds11

About 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate

2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate (PubChem CID 58265165) has the molecular formula C16H22O9S and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate
PubChem CID58265165
Molecular FormulaC16H22O9S
Molecular Weight390.41 g/mol
Exact Mass390.10
IUPAC Name2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCOCCOCCC1CC(=O)Oc2cc(O)ccc21
InChIInChI=1S/C16H22O9S/c1-21-26(19,20)24-9-8-23-7-6-22-5-4-12-10-16(18)25-15-11-13(17)2-3-14(12)15/h2-3,11-12,17H,4-10H2,1H3
InChIKeyLDRAQRCPYOHWDU-UHFFFAOYSA-N
XLogP1.12
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate?
The IUPAC name of 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate (CID 58265165) is 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate.
What is the SMILES notation for 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate?
The canonical SMILES for 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate is COS(=O)(=O)OCCOCCOCCC1CC(=O)Oc2cc(O)ccc21.
What is the InChIKey of 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate?
The InChIKey is LDRAQRCPYOHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9S/c1-21-26(19,20)24-9-8-23-7-6-22-5-4-12-10-16(18)25-15-11-13(17)2-3-14(12)15/h2-3,11-12,17H,4-10H2,1H3.
What are the key properties of 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate?
2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate has a molecular weight of 390.41 g/mol, XLogP of 1.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)ethoxy]ethoxy]ethyl methyl sulfate is sourced from PubChem (CID 58265165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).