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

C14H17NO5S — CID 88938145

IUPAC2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOc1cccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)c1
InChIInChI=1S/C14H17NO5S/c1-10-13(7-8-19-21(3,16)17)15-14(20-10)11-5-4-6-12(9-11)18-2/h4-6,9H,7-8H2,1-3H3
InChIKeyRTIBYEGQQIGHIO-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.18
Rot. Bonds6

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

2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 88938145) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID88938145
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCOc1cccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)c1
InChIInChI=1S/C14H17NO5S/c1-10-13(7-8-19-21(3,16)17)15-14(20-10)11-5-4-6-12(9-11)18-2/h4-6,9H,7-8H2,1-3H3
InChIKeyRTIBYEGQQIGHIO-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-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
CID 89174438
CID 89174438
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 6622245
N-(3-acetamidophenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356085
N-(2,6-difluorophenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356245
1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 149071004
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
N-(2,5-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356048
N-(2-methoxyphenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356012

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 88938145) is 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is COc1cccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is RTIBYEGQQIGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-13(7-8-19-21(3,16)17)15-14(20-10)11-5-4-6-12(9-11)18-2/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[2-(3-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-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 88938145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).