2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate

C17H18O5S — CID 7724426

IUPAC2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H18O5S/c1-13-7-3-5-9-15(13)21-11-12-22-17(18)14-8-4-6-10-16(14)23(2,19)20/h3-10H,11-12H2,1-2H3
InChIKeyCWPCUKCZOWJCGL-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.63
Rot. Bonds6

About 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate

2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate (PubChem CID 7724426) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
PubChem CID7724426
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H18O5S/c1-13-7-3-5-9-15(13)21-11-12-22-17(18)14-8-4-6-10-16(14)23(2,19)20/h3-10H,11-12H2,1-2H3
InChIKeyCWPCUKCZOWJCGL-UHFFFAOYSA-N
XLogP2.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.63
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-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
4-O-[2-(2-methylbenzoyl)oxyethyl] 1-O-[2-[(2-methylphenoxy)methoxy]ethyl] benzene-1,4-dicarboxylate
CID 118286038
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
2-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
fluoro 2-methylsulfonylbenzoate
CID 118224514
2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
CID 55326748
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
CID 31626050
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate (CID 7724426) is 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate is Cc1ccccc1OCCOC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate?
The InChIKey is CWPCUKCZOWJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-7-3-5-9-15(13)21-11-12-22-17(18)14-8-4-6-10-16(14)23(2,19)20/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate?
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate has a molecular weight of 334.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 7724426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).