1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate

C15H14Cl2O3S — CID 174898433

IUPAC1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate
SMILESCC(OS(=O)(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2O3S/c1-11(13-7-14(16)9-15(17)8-13)20-21(18,19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyXMEXDSAFXQLKAR-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.60
Rot. Bonds5

About 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate

1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate (PubChem CID 174898433) has the molecular formula C15H14Cl2O3S and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate
PubChem CID174898433
Molecular FormulaC15H14Cl2O3S
Molecular Weight345.25 g/mol
Exact Mass344.00
IUPAC Name1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate
SMILESCC(OS(=O)(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H14Cl2O3S/c1-11(13-7-14(16)9-15(17)8-13)20-21(18,19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyXMEXDSAFXQLKAR-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.60
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

1-(2,6-Dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
(3-Chlorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 88396220
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556
Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, 1-methanesulfonate
CID 121404038
[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
CID 122699915
[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate
CID 16656028
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 57812619
5-Chloro-2-fluorobenzyl methanesulfonate
CID 89922469
1-[3-Chloro-5-(fluoromethyl)phenyl]ethyl methanesulfonate
CID 118086314
[1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 118120527
[1-(3,5-Dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
CID 118361871
1-(5-Chloro-2-fluorophenyl)ethyl methanesulfonate
CID 135154995

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate?
The IUPAC name of 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate (CID 174898433) is 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate.
What is the SMILES notation for 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate?
The canonical SMILES for 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate is CC(OS(=O)(=O)Cc1ccccc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate?
The InChIKey is XMEXDSAFXQLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3S/c1-11(13-7-14(16)9-15(17)8-13)20-21(18,19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate?
1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate has a molecular weight of 345.25 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)ethyl phenylmethanesulfonate is sourced from PubChem (CID 174898433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).