2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen

C12H18N2O5S — CID 171517527

IUPAC2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
SMILESCOCCOCCOS(=O)(=O)c1ccc(C)cc1.N#N
InChIInChI=1S/C12H18O5S.N2/c1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;1-2/h3-6H,7-10H2,1-2H3;
InChIKeyJTHXCQVUPTVAIY-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.39
Rot. Bonds8

About 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen

2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen (PubChem CID 171517527) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
PubChem CID171517527
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
SMILESCOCCOCCOS(=O)(=O)c1ccc(C)cc1.N#N
InChIInChI=1S/C12H18O5S.N2/c1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;1-2/h3-6H,7-10H2,1-2H3;
InChIKeyJTHXCQVUPTVAIY-UHFFFAOYSA-N
XLogP1.39
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen (CID 171517527) is 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen is COCCOCCOS(=O)(=O)c1ccc(C)cc1.N#N.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen?
The InChIKey is JTHXCQVUPTVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S.N2/c1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;1-2/h3-6H,7-10H2,1-2H3;.
What are the key properties of 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen?
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen has a molecular weight of 302.35 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen is sourced from PubChem (CID 171517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).