methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate

C18H18O6S — CID 7956892

IUPACmethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-13-3-9-16(10-4-13)25(21,22)12-11-17(19)24-15-7-5-14(6-8-15)18(20)23-2/h3-10H,11-12H2,1-2H3
InChIKeyONNAGVRRLQWVJF-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate

methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate (PubChem CID 7956892) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate
PubChem CID7956892
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Namemethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-13-3-9-16(10-4-13)25(21,22)12-11-17(19)24-15-7-5-14(6-8-15)18(20)23-2/h3-10H,11-12H2,1-2H3
InChIKeyONNAGVRRLQWVJF-UHFFFAOYSA-N
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
3-(benzenesulfonyl)-2-oxo-2H-chromene-6-carboxylic acid
CID 7185002
Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 1771995
Methyl 4-(benzenesulfonyloxy)benzoate
CID 2901982
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
4-(Methoxycarbonyl)phenyl thiophene-2-carboxylate
CID 765269
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate?
The IUPAC name of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate (CID 7956892) is methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate?
The canonical SMILES for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate?
The InChIKey is ONNAGVRRLQWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-13-3-9-16(10-4-13)25(21,22)12-11-17(19)24-15-7-5-14(6-8-15)18(20)23-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate?
methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate has a molecular weight of 362.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxy]benzoate is sourced from PubChem (CID 7956892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).