methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate

C14H20O6S — CID 135387471

IUPACmethyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCCOC(CCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H20O6S/c1-4-19-13(14(15)18-3)9-10-20-21(16,17)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBYWAIKQAPXTTQO-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.67
Rot. Bonds8

About methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate

methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 135387471) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID135387471
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCCOC(CCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H20O6S/c1-4-19-13(14(15)18-3)9-10-20-21(16,17)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBYWAIKQAPXTTQO-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
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
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate (CID 135387471) is methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate is CCOC(CCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is BYWAIKQAPXTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-4-19-13(14(15)18-3)9-10-20-21(16,17)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate?
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate 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 methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 135387471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).