2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C18H18O6S — CID 2535232

IUPAC2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H18O6S/c1-12-8-9-13(2)17(10-12)25(21,22)24-16-7-5-4-6-15(16)18(20)23-11-14(3)19/h4-10H,11H2,1-3H3
InChIKeyCWAIBIWKDUAUAK-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.82
Rot. Bonds6

About 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 2535232) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID2535232
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H18O6S/c1-12-8-9-13(2)17(10-12)25(21,22)24-16-7-5-4-6-15(16)18(20)23-11-14(3)19/h4-10H,11H2,1-3H3
InChIKeyCWAIBIWKDUAUAK-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 32971847
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 137300438
(2-carbamoylphenyl) 5-chloro-2-methylbenzenesulfonate
CID 34031546

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 2535232) is 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is CC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is CWAIBIWKDUAUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-12-8-9-13(2)17(10-12)25(21,22)24-16-7-5-4-6-15(16)18(20)23-11-14(3)19/h4-10H,11H2,1-3H3.
What are the key properties of 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 362.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2535232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).