1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one

C27H25Cl2F3O5S — CID 18319008

IUPAC1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one
SMILESCCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(CCc1ccc(OCC=S(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C15H14Cl2O.C12H11F3O4S/c1-2-18-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-12(14,15)11(16)6-3-9-1-4-10(5-2-9)19-7-8-20(17)18/h3-10,15H,2H2,1H3;1-2,4-5,8H,3,6-7H2
InChIKeyVKXURYFKBMRDBP-UHFFFAOYSA-N
MW589.46 g/mol
LogP6.93
Rot. Bonds10

About 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one

1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one (PubChem CID 18319008) has the molecular formula C27H25Cl2F3O5S and a molecular weight of 589.46 g/mol. Its IUPAC name is 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one
PubChem CID18319008
Molecular FormulaC27H25Cl2F3O5S
Molecular Weight589.46 g/mol
Exact Mass588.08
IUPAC Name1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one
SMILESCCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(CCc1ccc(OCC=S(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C15H14Cl2O.C12H11F3O4S/c1-2-18-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-12(14,15)11(16)6-3-9-1-4-10(5-2-9)19-7-8-20(17)18/h3-10,15H,2H2,1H3;1-2,4-5,8H,3,6-7H2
InChIKeyVKXURYFKBMRDBP-UHFFFAOYSA-N
XLogP6.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one?
The IUPAC name of 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one (CID 18319008) is 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one?
The canonical SMILES for 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one is CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(CCc1ccc(OCC=S(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one?
The InChIKey is VKXURYFKBMRDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O.C12H11F3O4S/c1-2-18-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-12(14,15)11(16)6-3-9-1-4-10(5-2-9)19-7-8-20(17)18/h3-10,15H,2H2,1H3;1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one?
1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one has a molecular weight of 589.46 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-chlorophenyl)-ethoxymethyl]benzene;1,1,1-trifluoro-4-[4-(2-sulfonylethoxy)phenyl]butan-2-one is sourced from PubChem (CID 18319008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).