ethyl 4-methylsulfonyloxybenzoate

C20H24O10S2 — CID 87275831

IUPACethyl 4-methylsulfonyloxybenzoate
SMILESCCOC(=O)c1ccc(OS(C)(=O)=O)cc1.CCOC(=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/2C10H12O5S/c2*1-3-14-10(11)8-4-6-9(7-5-8)15-16(2,12)13/h2*4-7H,3H2,1-2H3
InChIKeyLTXQTWMEVVXAFR-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.40
Rot. Bonds8

About ethyl 4-methylsulfonyloxybenzoate

ethyl 4-methylsulfonyloxybenzoate (PubChem CID 87275831) has the molecular formula C20H24O10S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 4-methylsulfonyloxybenzoate.

Molecular Properties

Compound Nameethyl 4-methylsulfonyloxybenzoate
PubChem CID87275831
Molecular FormulaC20H24O10S2
Molecular Weight488.54 g/mol
Exact Mass488.08
IUPAC Nameethyl 4-methylsulfonyloxybenzoate
SMILESCCOC(=O)c1ccc(OS(C)(=O)=O)cc1.CCOC(=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/2C10H12O5S/c2*1-3-14-10(11)8-4-6-9(7-5-8)15-16(2,12)13/h2*4-7H,3H2,1-2H3
InChIKeyLTXQTWMEVVXAFR-UHFFFAOYSA-N
XLogP2.40
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfonyloxybenzoate?
The IUPAC name of ethyl 4-methylsulfonyloxybenzoate (CID 87275831) is ethyl 4-methylsulfonyloxybenzoate.
What is the SMILES notation for ethyl 4-methylsulfonyloxybenzoate?
The canonical SMILES for ethyl 4-methylsulfonyloxybenzoate is CCOC(=O)c1ccc(OS(C)(=O)=O)cc1.CCOC(=O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-methylsulfonyloxybenzoate?
The InChIKey is LTXQTWMEVVXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O5S/c2*1-3-14-10(11)8-4-6-9(7-5-8)15-16(2,12)13/h2*4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-methylsulfonyloxybenzoate?
ethyl 4-methylsulfonyloxybenzoate has a molecular weight of 488.54 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfonyloxybenzoate is sourced from PubChem (CID 87275831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).