methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate

C18H18O7S — CID 55565421

IUPACmethyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C18H18O7S/c1-12-4-7-14(18(20)24-3)11-16(12)26(21,22)25-15-8-5-13(6-9-15)10-17(19)23-2/h4-9,11H,10H2,1-3H3
InChIKeyRWIRFIWGVWHNAE-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.26
Rot. Bonds6

About methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate

methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate (PubChem CID 55565421) has the molecular formula C18H18O7S and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
PubChem CID55565421
Molecular FormulaC18H18O7S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Namemethyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C18H18O7S/c1-12-4-7-14(18(20)24-3)11-16(12)26(21,22)25-15-8-5-13(6-9-15)10-17(19)23-2/h4-9,11H,10H2,1-3H3
InChIKeyRWIRFIWGVWHNAE-UHFFFAOYSA-N
XLogP2.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
CID 31068739
[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16594814
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
CID 55565542
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate (CID 55565421) is methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate is COC(=O)Cc1ccc(OS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1.
What is the InChIKey of methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate?
The InChIKey is RWIRFIWGVWHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7S/c1-12-4-7-14(18(20)24-3)11-16(12)26(21,22)25-15-8-5-13(6-9-15)10-17(19)23-2/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate?
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate has a molecular weight of 378.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 55565421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).