ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate

C13H21NO5S — CID 175036248

IUPACethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCCN
InChIInChI=1S/C13H21NO5S/c1-3-19-20(15,16)13-5-4-11(2)10-12(13)18-9-8-17-7-6-14/h4-5,10H,3,6-9,14H2,1-2H3
InChIKeySGOOTUSQSHXXLR-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.07
Rot. Bonds9

About ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate

ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate (PubChem CID 175036248) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
PubChem CID175036248
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCCN
InChIInChI=1S/C13H21NO5S/c1-3-19-20(15,16)13-5-4-11(2)10-12(13)18-9-8-17-7-6-14/h4-5,10H,3,6-9,14H2,1-2H3
InChIKeySGOOTUSQSHXXLR-UHFFFAOYSA-N
XLogP1.07
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
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

ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
CID 126673442
ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 87667048
2-(2-ethoxyethoxy)-5-methylbenzenesulfonamide
CID 43457343
2-[2-(2,4-dimethylphenoxy)ethoxy]ethanamine
CID 28749670
ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
CID 175605329
ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate
CID 175549441
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
CID 162350711
ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate
CID 162350724
4-methyl-2-(2-propoxyethoxy)aniline
CID 26189548
ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate
CID 174995491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate (CID 175036248) is ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOCCN.
What is the InChIKey of ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate?
The InChIKey is SGOOTUSQSHXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-3-19-20(15,16)13-5-4-11(2)10-12(13)18-9-8-17-7-6-14/h4-5,10H,3,6-9,14H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate?
ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate has a molecular weight of 303.38 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 175036248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).