1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate

C15H14Cl2O3S — CID 54060032

IUPAC1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O3S/c1-10(20-21(2,18)19)11-3-5-12(6-4-11)13-7-8-14(16)15(17)9-13/h3-10H,1-2H3
InChIKeyLZANBXIMVYEFLS-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.70
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate

1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate (PubChem CID 54060032) has the molecular formula C15H14Cl2O3S and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
PubChem CID54060032
Molecular FormulaC15H14Cl2O3S
Molecular Weight345.25 g/mol
Exact Mass344.00
IUPAC Name1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O3S/c1-10(20-21(2,18)19)11-3-5-12(6-4-11)13-7-8-14(16)15(17)9-13/h3-10H,1-2H3
InChIKeyLZANBXIMVYEFLS-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.70
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

1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 54378838
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672
[(1S)-1-pyridin-4-ylethyl] methanesulfonate
CID 163739842
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
2-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3,4-oxadiazole
CID 73212123
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol
CID 104522693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate (CID 54060032) is 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate?
The InChIKey is LZANBXIMVYEFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3S/c1-10(20-21(2,18)19)11-3-5-12(6-4-11)13-7-8-14(16)15(17)9-13/h3-10H,1-2H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate?
1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate has a molecular weight of 345.25 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 54060032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).