ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate

C12H18O5S — CID 87667048

IUPACethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOC
InChIInChI=1S/C12H18O5S/c1-4-17-18(13,14)12-6-5-10(2)9-11(12)16-8-7-15-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVXSFLIHLWHHQQC-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.75
Rot. Bonds7

About ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate

ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate (PubChem CID 87667048) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
PubChem CID87667048
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Nameethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOC
InChIInChI=1S/C12H18O5S/c1-4-17-18(13,14)12-6-5-10(2)9-11(12)16-8-7-15-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVXSFLIHLWHHQQC-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
CID 175036248
ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
CID 126673442
ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
CID 175605329
ethyl 2-[2-(4-bromopyrazol-1-yl)ethoxy]-4-methylbenzenesulfonate
CID 175549441
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231
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-pentoxybenzenesulfonamide
CID 50876723
1-bromo-N-[2-(2-methoxyethoxy)-4-methylphenyl]methanesulfonamide
CID 83085433
2-ethoxy-N,N,4-trimethylbenzenesulfonamide
CID 91758576
2-(2-methoxyethoxy)-5-methylphenol
CID 89108915
N-hexyl-2-(2-methoxyethoxy)-4-methylaniline
CID 54865095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate (CID 87667048) is ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOC.
What is the InChIKey of ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate?
The InChIKey is VXSFLIHLWHHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-4-17-18(13,14)12-6-5-10(2)9-11(12)16-8-7-15-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate?
ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate is sourced from PubChem (CID 87667048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).