2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate

C16H20ClNO4S — CID 142690277

IUPAC2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(C(C)(C)C)oc2Cl)cc1
InChIInChI=1S/C16H20ClNO4S/c1-11-5-7-12(8-6-11)23(19,20)21-10-9-13-14(17)22-15(18-13)16(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyCHRXBEQHVRNRCV-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.88
Rot. Bonds5

About 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate

2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 142690277) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
PubChem CID142690277
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(C(C)(C)C)oc2Cl)cc1
InChIInChI=1S/C16H20ClNO4S/c1-11-5-7-12(8-6-11)23(19,20)21-10-9-13-14(17)22-15(18-13)16(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyCHRXBEQHVRNRCV-UHFFFAOYSA-N
XLogP3.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate
CID 171535563
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-trimethylsilylpent-3-enyl 4-methylbenzenesulfonate
CID 3756557
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
CID 102332319

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate (CID 142690277) is 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2nc(C(C)(C)C)oc2Cl)cc1.
What is the InChIKey of 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is CHRXBEQHVRNRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-11-5-7-12(8-6-11)23(19,20)21-10-9-13-14(17)22-15(18-13)16(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate?
2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 357.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 142690277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).