2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate

C17H16Cl2O5S — CID 7849697

IUPAC2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2O5S/c1-11-6-7-12(25(2,21)22)10-13(11)17(20)24-9-8-23-16-14(18)4-3-5-15(16)19/h3-7,10H,8-9H2,1-2H3
InChIKeyBHAVZKZUDWHALV-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.94
Rot. Bonds6

About 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate

2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849697) has the molecular formula C17H16Cl2O5S and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849697
Molecular FormulaC17H16Cl2O5S
Molecular Weight403.28 g/mol
Exact Mass402.01
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2O5S/c1-11-6-7-12(25(2,21)22)10-13(11)17(20)24-9-8-23-16-14(18)4-3-5-15(16)19/h3-7,10H,8-9H2,1-2H3
InChIKeyBHAVZKZUDWHALV-UHFFFAOYSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
CID 86975445
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
2-(2-fluorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 7725840
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487982
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate (CID 7849697) is 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is BHAVZKZUDWHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O5S/c1-11-6-7-12(25(2,21)22)10-13(11)17(20)24-9-8-23-16-14(18)4-3-5-15(16)19/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate?
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 403.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).