2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

C14H17NO5S — CID 22507101

IUPAC2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1
InChIInChI=1S/C14H17NO5S/c1-10-13(8-9-19-21(3,16)17)15-14(20-10)11-4-6-12(18-2)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyUICCIDHSWMGIBM-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.18
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 22507101) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID22507101
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1
InChIInChI=1S/C14H17NO5S/c1-10-13(8-9-19-21(3,16)17)15-14(20-10)11-4-6-12(18-2)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyUICCIDHSWMGIBM-UHFFFAOYSA-N
XLogP2.18
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.18
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-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
CID 89174438
CID 89174438
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671
methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate
CID 157138823
4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]butane-1-sulfonamide
CID 110641223
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110415241

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 22507101) is 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is COc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is UICCIDHSWMGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-13(8-9-19-21(3,16)17)15-14(20-10)11-4-6-12(18-2)7-5-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 311.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 22507101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).