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

C20H19NO6S — CID 8954366

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2cc(C)on2)c1
InChIInChI=1S/C20H19NO6S/c1-13-8-9-14(2)19(10-13)28(23,24)27-18-7-5-4-6-17(18)20(22)25-12-16-11-15(3)26-21-16/h4-11H,12H2,1-3H3
InChIKeyDLXHMJWLWNNQRO-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.72
Rot. Bonds6

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

(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 8954366) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID8954366
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2cc(C)on2)c1
InChIInChI=1S/C20H19NO6S/c1-13-8-9-14(2)19(10-13)28(23,24)27-18-7-5-4-6-17(18)20(22)25-12-16-11-15(3)26-21-16/h4-11H,12H2,1-3H3
InChIKeyDLXHMJWLWNNQRO-UHFFFAOYSA-N
XLogP3.72
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.72
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-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 32971847
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
(5-methyl-1,2-oxazol-3-yl)methyl 2-hydroxy-5-methylbenzoate
CID 17423867
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
(5-methyl-1,2-oxazol-3-yl)methyl 2-[benzyl(methyl)carbamoyl]benzoate
CID 8952093
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229444

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 8954366) is (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2cc(C)on2)c1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is DLXHMJWLWNNQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-13-8-9-14(2)19(10-13)28(23,24)27-18-7-5-4-6-17(18)20(22)25-12-16-11-15(3)26-21-16/h4-11H,12H2,1-3H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 401.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 8954366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).