(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate

C21H21NO6S — CID 7229444

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3c(C)noc3C)cc2)c1
InChIInChI=1S/C21H21NO6S/c1-13-5-6-14(2)20(11-13)29(24,25)28-18-9-7-17(8-10-18)21(23)26-12-19-15(3)22-27-16(19)4/h5-11H,12H2,1-4H3
InChIKeyDGPOXFNVQCQAAO-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.03
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 7229444) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID7229444
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3c(C)noc3C)cc2)c1
InChIInChI=1S/C21H21NO6S/c1-13-5-6-14(2)20(11-13)29(24,25)28-18-9-7-17(8-10-18)21(23)26-12-19-15(3)22-27-16(19)4/h5-11H,12H2,1-4H3
InChIKeyDGPOXFNVQCQAAO-UHFFFAOYSA-N
XLogP4.03
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.03
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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
(2,5-dimethylphenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186406
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392584
(3-methoxyphenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 32713086
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2087848
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625861
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2098412
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 3881319

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 7229444) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3c(C)noc3C)cc2)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is DGPOXFNVQCQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-13-5-6-14(2)20(11-13)29(24,25)28-18-9-7-17(8-10-18)21(23)26-12-19-15(3)22-27-16(19)4/h5-11H,12H2,1-4H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 415.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 7229444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).