[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate

C16H15Cl3O3S — CID 21499495

IUPAC[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl3O3S/c1-23(20,21)22-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(18)9-16(12)19/h2-7,9,13H,8,10H2,1H3
InChIKeyCZILXXSYQPFBDG-UHFFFAOYSA-N
MW393.72 g/mol
LogP4.95
Rot. Bonds6

About [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate

[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate (PubChem CID 21499495) has the molecular formula C16H15Cl3O3S and a molecular weight of 393.72 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
PubChem CID21499495
Molecular FormulaC16H15Cl3O3S
Molecular Weight393.72 g/mol
Exact Mass391.98
IUPAC Name[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl3O3S/c1-23(20,21)22-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(18)9-16(12)19/h2-7,9,13H,8,10H2,1H3
InChIKeyCZILXXSYQPFBDG-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(2-chlorophenyl)-2-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 129384568
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79442168
3-(2,4-dichlorophenyl)-2-phenylpropan-1-ol;methanesulfonic acid
CID 88843715
[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
CID 129384562
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
CID 129412331
1-(2,4-dichlorophenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 55093519
[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
CID 125466027
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
CID 6977133
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
2-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 63414213
2-(2,4-dichlorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 63412888

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate?
The IUPAC name of [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate (CID 21499495) is [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate?
The canonical SMILES for [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate is CS(=O)(=O)OCC(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate?
The InChIKey is CZILXXSYQPFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3O3S/c1-23(20,21)22-10-13(11-2-5-14(17)6-3-11)8-12-4-7-15(18)9-16(12)19/h2-7,9,13H,8,10H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate?
[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate has a molecular weight of 393.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 21499495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).