ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate

C14H20O6S — CID 175027563

IUPACethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
SMILESCCOC(=O)C(C)OCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C14H20O6S/c1-4-18-14(15)12(3)19-9-10-20-21(16,17)13-8-6-5-7-11(13)2/h5-8,12H,4,9-10H2,1-3H3
InChIKeyLYDWILBMAXKBHN-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.67
Rot. Bonds8

About ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate

ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate (PubChem CID 175027563) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
PubChem CID175027563
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Nameethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
SMILESCCOC(=O)C(C)OCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C14H20O6S/c1-4-18-14(15)12(3)19-9-10-20-21(16,17)13-8-6-5-7-11(13)2/h5-8,12H,4,9-10H2,1-3H3
InChIKeyLYDWILBMAXKBHN-UHFFFAOYSA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.67
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

tridecyl 2-methylbenzenesulfonate
CID 173454644
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]-2,2-diphenylacetate
CID 91407853
CID 173257865
CID 173257865
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
CID 18981678
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
CID 23443884
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine
CID 174897290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate?
The IUPAC name of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate (CID 175027563) is ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate?
The canonical SMILES for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate is CCOC(=O)C(C)OCCOS(=O)(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate?
The InChIKey is LYDWILBMAXKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-4-18-14(15)12(3)19-9-10-20-21(16,17)13-8-6-5-7-11(13)2/h5-8,12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate?
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate has a molecular weight of 316.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate is sourced from PubChem (CID 175027563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).