methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate

C11H14O5S2 — CID 139631096

IUPACmethyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCCOS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O5S2/c1-15-11(12)9-3-5-10(6-4-9)17-8-7-16-18(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyADITVXZIEYSRIZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.54
Rot. Bonds6

About methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate

methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate (PubChem CID 139631096) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
PubChem CID139631096
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Namemethyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCCOS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O5S2/c1-15-11(12)9-3-5-10(6-4-9)17-8-7-16-18(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyADITVXZIEYSRIZ-UHFFFAOYSA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.54
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

methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
CID 18350696
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
CID 86591975
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
ethyl 4-propylsulfanylbenzoate
CID 82553757

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate?
The IUPAC name of methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate (CID 139631096) is methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate is COC(=O)c1ccc(SCCOS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate?
The InChIKey is ADITVXZIEYSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-15-11(12)9-3-5-10(6-4-9)17-8-7-16-18(2,13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate?
methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate is sourced from PubChem (CID 139631096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).