sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride

C32H33Br3Cl2FNaO6 — CID 161056216

IUPACsodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride
SMILESC.C.CC(=O)OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.CC(=O)[O-].Clc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.F.[Na+]
InChIInChI=1S/C15H12BrClO3.C13H9Br2ClO.C2H4O2.2CH4.FH.Na/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-8-9-7-12(5-6-13(9)15)17-11-3-1-10(16)2-4-11;1-2(3)4;;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);2*1H4;1H;/q;;;;;;+1/p-1
InChIKeyUCUBNLMZBQWMOL-UHFFFAOYSA-M
MW866.22 g/mol
LogP7.93
Rot. Bonds7

About sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride

sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride (PubChem CID 161056216) has the molecular formula C32H33Br3Cl2FNaO6 and a molecular weight of 866.22 g/mol. Its IUPAC name is sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride.

Molecular Properties

Compound Namesodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride
PubChem CID161056216
Molecular FormulaC32H33Br3Cl2FNaO6
Molecular Weight866.22 g/mol
Exact Mass861.91
IUPAC Namesodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride
SMILESC.C.CC(=O)OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.CC(=O)[O-].Clc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.F.[Na+]
InChIInChI=1S/C15H12BrClO3.C13H9Br2ClO.C2H4O2.2CH4.FH.Na/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-8-9-7-12(5-6-13(9)15)17-11-3-1-10(16)2-4-11;1-2(3)4;;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);2*1H4;1H;/q;;;;;;+1/p-1
InChIKeyUCUBNLMZBQWMOL-UHFFFAOYSA-M
XLogP7.93
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.22
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 161221792
CID 161221792
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 161146917
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
CID 107089078
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
1-bromo-2-(bromomethyl)-4-chlorobenzene
CID 11846505
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
1-bromo-2-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methoxy]benzene
CID 103038485
[2-bromo-4-(4-chlorophenoxy)phenyl]methanol
CID 66738685
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride?
The IUPAC name of sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride (CID 161056216) is sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride.
What is the SMILES notation for sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride?
The canonical SMILES for sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride is C.C.CC(=O)OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.CC(=O)[O-].Clc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.F.[Na+].
What is the InChIKey of sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride?
The InChIKey is UCUBNLMZBQWMOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12BrClO3.C13H9Br2ClO.C2H4O2.2CH4.FH.Na/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-8-9-7-12(5-6-13(9)15)17-11-3-1-10(16)2-4-11;1-2(3)4;;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);2*1H4;1H;/q;;;;;;+1/p-1.
What are the key properties of sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride?
sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride has a molecular weight of 866.22 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride is sourced from PubChem (CID 161056216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).