ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate

C19H22O6S — CID 170705288

IUPACethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22O6S/c1-3-23-19(20)14-16-5-4-6-17(13-16)24-11-12-25-26(21,22)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyPRAXGCAHZIYEHH-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.88
Rot. Bonds9

About ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate

ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate (PubChem CID 170705288) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
PubChem CID170705288
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Nameethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H22O6S/c1-3-23-19(20)14-16-5-4-6-17(13-16)24-11-12-25-26(21,22)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyPRAXGCAHZIYEHH-UHFFFAOYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
ethyl 2-[3-[(2,4-dimethylphenyl)methoxy]phenyl]acetate
CID 66875325
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
CID 90266326
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 90062877
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
methyl (2S)-2-[[(2S)-2-azido-4-hydroxybutanoyl]amino]-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methylsulfanyl]propanoate
CID 59552598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate (CID 170705288) is ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate is CCOC(=O)Cc1cccc(OCCOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate?
The InChIKey is PRAXGCAHZIYEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-3-23-19(20)14-16-5-4-6-17(13-16)24-11-12-25-26(21,22)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate?
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate has a molecular weight of 378.45 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate is sourced from PubChem (CID 170705288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).