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

C32H32Br3F4NaO6 — CID 158917861

IUPACsodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride
SMILESC.CC(=O)OCc1cc(Oc2ccc(F)cc2)ccc1Br.CC(=O)[O-].F.Fc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.[2H]CF.[Na+]
InChIInChI=1S/C15H12BrFO3.C13H9Br2FO.C2H4O2.CH3F.CH4.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;1-2;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);1H3;1H4;1H;/q;;;;;;+1/p-1/i;;;1D;;;
InChIKeyJHLOOGMNBAJNRT-ZISLHFOPSA-M
MW852.30 g/mol
LogP6.85
Rot. Bonds7

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

sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride (PubChem CID 158917861) has the molecular formula C32H32Br3F4NaO6 and a molecular weight of 852.30 g/mol. Its IUPAC name is sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride.

Molecular Properties

Compound Namesodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride
PubChem CID158917861
Molecular FormulaC32H32Br3F4NaO6
Molecular Weight852.30 g/mol
Exact Mass848.96
IUPAC Namesodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride
SMILESC.CC(=O)OCc1cc(Oc2ccc(F)cc2)ccc1Br.CC(=O)[O-].F.Fc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.[2H]CF.[Na+]
InChIInChI=1S/C15H12BrFO3.C13H9Br2FO.C2H4O2.CH3F.CH4.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;1-2;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);1H3;1H4;1H;/q;;;;;;+1/p-1/i;;;1D;;;
InChIKeyJHLOOGMNBAJNRT-ZISLHFOPSA-M
XLogP6.85
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.30
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride?
The IUPAC name of sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride (CID 158917861) is sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride.
What is the SMILES notation for sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride?
The canonical SMILES for sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride is C.CC(=O)OCc1cc(Oc2ccc(F)cc2)ccc1Br.CC(=O)[O-].F.Fc1ccc(Oc2ccc(Br)c(CBr)c2)cc1.[2H]CF.[Na+].
What is the InChIKey of sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride?
The InChIKey is JHLOOGMNBAJNRT-ZISLHFOPSA-M. The full InChI is InChI=1S/C15H12BrFO3.C13H9Br2FO.C2H4O2.CH3F.CH4.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;1-2;;;/h2-8H,9H2,1H3;1-7H,8H2;1H3,(H,3,4);1H3;1H4;1H;/q;;;;;;+1/p-1/i;;;1D;;;.
What are the key properties of sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride?
sodium;1-bromo-2-(bromomethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride has a molecular weight of 852.30 g/mol, XLogP of 6.85, 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-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methyl acetate;deuterio(fluoro)methane;methane;acetate;hydrofluoride is sourced from PubChem (CID 158917861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).