ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol

C22H32O7S — CID 146318742

IUPACethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
SMILESCCOS(=O)(=O)c1ccc(C)cc1.OCCOCCOCCOCc1ccccc1
InChIInChI=1S/C13H20O4.C9H12O3S/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h1-5,14H,6-12H2;4-7H,3H2,1-2H3
InChIKeyCEMWLMKGEAGKQZ-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.95
Rot. Bonds13

About ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol

ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol (PubChem CID 146318742) has the molecular formula C22H32O7S and a molecular weight of 440.56 g/mol. Its IUPAC name is ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Nameethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
PubChem CID146318742
Molecular FormulaC22H32O7S
Molecular Weight440.56 g/mol
Exact Mass440.19
IUPAC Nameethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
SMILESCCOS(=O)(=O)c1ccc(C)cc1.OCCOCCOCCOCc1ccccc1
InChIInChI=1S/C13H20O4.C9H12O3S/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h1-5,14H,6-12H2;4-7H,3H2,1-2H3
InChIKeyCEMWLMKGEAGKQZ-UHFFFAOYSA-N
XLogP2.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
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-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol?
The IUPAC name of ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol (CID 146318742) is ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol.
What is the SMILES notation for ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol?
The canonical SMILES for ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol is CCOS(=O)(=O)c1ccc(C)cc1.OCCOCCOCCOCc1ccccc1.
What is the InChIKey of ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol?
The InChIKey is CEMWLMKGEAGKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C9H12O3S/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h1-5,14H,6-12H2;4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol?
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol has a molecular weight of 440.56 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 146318742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).