methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate

C19H22O7S — CID 175761506

IUPACmethyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22O7S/c1-15-6-8-18(9-7-15)27(21,22)26-13-11-24-10-12-25-17-5-3-4-16(14-17)19(20)23-2/h3-9,14H,10-13H2,1-2H3
InChIKeyGTMCRDDFJIQQHS-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.58
Rot. Bonds10

About methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate

methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate (PubChem CID 175761506) has the molecular formula C19H22O7S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
PubChem CID175761506
Molecular FormulaC19H22O7S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22O7S/c1-15-6-8-18(9-7-15)27(21,22)26-13-11-24-10-12-25-17-5-3-4-16(14-17)19(20)23-2/h3-9,14H,10-13H2,1-2H3
InChIKeyGTMCRDDFJIQQHS-UHFFFAOYSA-N
XLogP2.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
CID 126511568
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170335133
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The IUPAC name of methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate (CID 175761506) is methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate is COC(=O)c1cccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The InChIKey is GTMCRDDFJIQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7S/c1-15-6-8-18(9-7-15)27(21,22)26-13-11-24-10-12-25-17-5-3-4-16(14-17)19(20)23-2/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate has a molecular weight of 394.45 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate is sourced from PubChem (CID 175761506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).