[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate

C16H14Cl4O3S — CID 129384562

IUPAC[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](Cc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl4O3S/c1-24(21,22)23-9-10(12-6-5-11(17)8-16(12)20)7-13-14(18)3-2-4-15(13)19/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyNZFRFGBKMLUWCU-JTQLQIEISA-N
MW428.16 g/mol
LogP5.60
Rot. Bonds6

About [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate

[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate (PubChem CID 129384562) has the molecular formula C16H14Cl4O3S and a molecular weight of 428.16 g/mol. Its IUPAC name is [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
PubChem CID129384562
Molecular FormulaC16H14Cl4O3S
Molecular Weight428.16 g/mol
Exact Mass425.94
IUPAC Name[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](Cc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl4O3S/c1-24(21,22)23-9-10(12-6-5-11(17)8-16(12)20)7-13-14(18)3-2-4-15(13)19/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyNZFRFGBKMLUWCU-JTQLQIEISA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 55.60
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
[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
CID 125466027
[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 21499495
1-(2,4-dichlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830438
[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
CID 129412331
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
CID 88843036
1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-2,4-dichlorobenzene
CID 63444214
1-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63417950
1-(2-chloro-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanol
CID 106859115
(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395
1-(2,6-dichlorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601600

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate?
The IUPAC name of [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate (CID 129384562) is [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate?
The canonical SMILES for [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate is CS(=O)(=O)OC[C@H](Cc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate?
The InChIKey is NZFRFGBKMLUWCU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14Cl4O3S/c1-24(21,22)23-9-10(12-6-5-11(17)8-16(12)20)7-13-14(18)3-2-4-15(13)19/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1.
What are the key properties of [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate?
[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate has a molecular weight of 428.16 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 129384562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).