1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate

C15H14Cl2O3S — CID 90462706

IUPAC1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O3S/c1-10-3-5-15(6-4-10)21(18,19)20-11(2)12-7-13(16)9-14(17)8-12/h3-9,11H,1-2H3
InChIKeyFZNSPXZCQZYDQJ-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.77
Rot. Bonds4

About 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate

1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 90462706) has the molecular formula C15H14Cl2O3S and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID90462706
Molecular FormulaC15H14Cl2O3S
Molecular Weight345.25 g/mol
Exact Mass344.00
IUPAC Name1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O3S/c1-10-3-5-15(6-4-10)21(18,19)20-11(2)12-7-13(16)9-14(17)8-12/h3-9,11H,1-2H3
InChIKeyFZNSPXZCQZYDQJ-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate (CID 90462706) is 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is FZNSPXZCQZYDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3S/c1-10-3-5-15(6-4-10)21(18,19)20-11(2)12-7-13(16)9-14(17)8-12/h3-9,11H,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate?
1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 345.25 g/mol, XLogP of 4.77, 4 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 4-methylbenzenesulfonate is sourced from PubChem (CID 90462706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).