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

C16H15Cl2FO3S — CID 21499633

IUPAC[2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2FO3S/c1-23(20,21)22-10-12(8-11-2-5-14(19)6-3-11)15-7-4-13(17)9-16(15)18/h2-7,9,12H,8,10H2,1H3
InChIKeyJOBFOKBBECRYHA-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.43
Rot. Bonds6

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

[2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate (PubChem CID 21499633) has the molecular formula C16H15Cl2FO3S and a molecular weight of 377.26 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
PubChem CID21499633
Molecular FormulaC16H15Cl2FO3S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name[2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(Cc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2FO3S/c1-23(20,21)22-10-12(8-11-2-5-14(19)6-3-11)15-7-4-13(17)9-16(15)18/h2-7,9,12H,8,10H2,1H3
InChIKeyJOBFOKBBECRYHA-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.43
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

2-(2,4-Dichlorophenyl)-pentanol methane-sulphonate
CID 21499629
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556
2-[4-(3-Chloro-4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 17840698
2-[4-(2,4-Dichlorophenyl)-3-fluorophenyl]propan-1-ol
CID 21406774
2-(2,4-Dichlorophenyl)-3-(4-fluorophenyl)propan-1-ol
CID 21499519
Benzenemethanol, 2,4-dichloro-5-fluoro-, 1-methanesulfonate
CID 22387893
[2-(2,4-Dichlorophenyl)-2-[(2-fluorophenyl)methoxy]pentyl] methanesulfonate
CID 23039685
[4-(4-Chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
CID 23315427
3-(2-Chloro-4-fluorophenyl)propyl methanesulfonate
CID 59125352
3-(4-Chloro-2-fluorophenyl)propyl methanesulfonate
CID 59125362
2-Chloro-6-fluorophenethyl methanesulfonate
CID 86677554
4-Chloro-3-fluorophenethyl methanesulfonate
CID 86696704

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate?
The IUPAC name of [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate (CID 21499633) is [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate is CS(=O)(=O)OCC(Cc1ccc(F)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate?
The InChIKey is JOBFOKBBECRYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO3S/c1-23(20,21)22-10-12(8-11-2-5-14(19)6-3-11)15-7-4-13(17)9-16(15)18/h2-7,9,12H,8,10H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate?
[2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate has a molecular weight of 377.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 21499633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).