methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate

C14H16ClNO6S — CID 21111959

IUPACmethyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC(C)(OC)C2)c1Cl
InChIInChI=1S/C14H16ClNO6S/c1-14(21-3)7-9(16-22-14)11-10(23(4,18)19)6-5-8(12(11)15)13(17)20-2/h5-6H,7H2,1-4H3
InChIKeyJPEUDZOKFPNJGV-UHFFFAOYSA-N
MW361.80 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate

methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate (PubChem CID 21111959) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate
PubChem CID21111959
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Namemethyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC(C)(OC)C2)c1Cl
InChIInChI=1S/C14H16ClNO6S/c1-14(21-3)7-9(16-22-14)11-10(23(4,18)19)6-5-8(12(11)15)13(17)20-2/h5-6H,7H2,1-4H3
InChIKeyJPEUDZOKFPNJGV-UHFFFAOYSA-N
XLogP2.02
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate
CID 22742138
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid
CID 91572691
methyl 2-chloro-4-methylsulfonyl-3-(2-oxo-1,3,4-oxathiazolidin-5-yl)benzoate
CID 57309282
methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate
CID 57106591
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
CID 151746250
methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58338620
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
CID 154526362

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate (CID 21111959) is methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC(C)(OC)C2)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate?
The InChIKey is JPEUDZOKFPNJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-14(21-3)7-9(16-22-14)11-10(23(4,18)19)6-5-8(12(11)15)13(17)20-2/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate?
methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate has a molecular weight of 361.80 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(5-methoxy-5-methyl-4H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoate is sourced from PubChem (CID 21111959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).