sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate

C18H12BrF6NaO7S — CID 160757102

IUPACsodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate
SMILESO=C(OCBr)c1ccc(C(F)(F)F)cc1.O=C(OCS(=O)(=O)[O-])c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H6BrF3O2.C9H7F3O5S.Na/c10-5-15-8(14)6-1-3-7(4-2-6)9(11,12)13;10-9(11,12)7-3-1-6(2-4-7)8(13)17-5-18(14,15)16;/h1-4H,5H2;1-4H,5H2,(H,14,15,16);/q;;+1/p-1
InChIKeyRXOQDMYUOACYAX-UHFFFAOYSA-M
MW589.24 g/mol
LogP1.58
Rot. Bonds5

About sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate

sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate (PubChem CID 160757102) has the molecular formula C18H12BrF6NaO7S and a molecular weight of 589.24 g/mol. Its IUPAC name is sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate.

Molecular Properties

Compound Namesodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate
PubChem CID160757102
Molecular FormulaC18H12BrF6NaO7S
Molecular Weight589.24 g/mol
Exact Mass587.93
IUPAC Namesodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate
SMILESO=C(OCBr)c1ccc(C(F)(F)F)cc1.O=C(OCS(=O)(=O)[O-])c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H6BrF3O2.C9H7F3O5S.Na/c10-5-15-8(14)6-1-3-7(4-2-6)9(11,12)13;10-9(11,12)7-3-1-6(2-4-7)8(13)17-5-18(14,15)16;/h1-4H,5H2;1-4H,5H2,(H,14,15,16);/q;;+1/p-1
InChIKeyRXOQDMYUOACYAX-UHFFFAOYSA-M
XLogP1.58
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
CID 9415138
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486

Frequently Asked Questions

What is the IUPAC name of sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate?
The IUPAC name of sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate (CID 160757102) is sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate.
What is the SMILES notation for sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate?
The canonical SMILES for sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate is O=C(OCBr)c1ccc(C(F)(F)F)cc1.O=C(OCS(=O)(=O)[O-])c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate?
The InChIKey is RXOQDMYUOACYAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6BrF3O2.C9H7F3O5S.Na/c10-5-15-8(14)6-1-3-7(4-2-6)9(11,12)13;10-9(11,12)7-3-1-6(2-4-7)8(13)17-5-18(14,15)16;/h1-4H,5H2;1-4H,5H2,(H,14,15,16);/q;;+1/p-1.
What are the key properties of sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate?
sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate has a molecular weight of 589.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bromomethyl 4-(trifluoromethyl)benzoate;[4-(trifluoromethyl)benzoyl]oxymethanesulfonate is sourced from PubChem (CID 160757102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).