dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate

C11H11ClCs2O7 — CID 160930337

IUPACdicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate
SMILESCOC(=O)COc1cccc(CO)c1Cl.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C10H11ClO4.CH2O3.2Cs/c1-14-9(13)6-15-8-4-2-3-7(5-12)10(8)11;2-1(3)4;;/h2-4,12H,5-6H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeySTEIQZSMNDGVEB-UHFFFAOYSA-L
MW556.47 g/mol
LogP-7.05
Rot. Bonds4

About dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate

dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate (PubChem CID 160930337) has the molecular formula C11H11ClCs2O7 and a molecular weight of 556.47 g/mol. Its IUPAC name is dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate.

Molecular Properties

Compound Namedicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate
PubChem CID160930337
Molecular FormulaC11H11ClCs2O7
Molecular Weight556.47 g/mol
Exact Mass555.83
IUPAC Namedicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate
SMILESCOC(=O)COc1cccc(CO)c1Cl.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C10H11ClO4.CH2O3.2Cs/c1-14-9(13)6-15-8-4-2-3-7(5-12)10(8)11;2-1(3)4;;/h2-4,12H,5-6H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeySTEIQZSMNDGVEB-UHFFFAOYSA-L
XLogP-7.05
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 5-7.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate?
The IUPAC name of dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate (CID 160930337) is dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate.
What is the SMILES notation for dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate?
The canonical SMILES for dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate is COC(=O)COc1cccc(CO)c1Cl.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate?
The InChIKey is STEIQZSMNDGVEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11ClO4.CH2O3.2Cs/c1-14-9(13)6-15-8-4-2-3-7(5-12)10(8)11;2-1(3)4;;/h2-4,12H,5-6H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate?
dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate has a molecular weight of 556.47 g/mol, XLogP of -7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate is sourced from PubChem (CID 160930337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).