methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate

C14H14ClNO6S — CID 22742138

IUPACmethyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC3OCCC23)c1Cl
InChIInChI=1S/C14H14ClNO6S/c1-20-13(17)7-3-4-9(23(2,18)19)10(11(7)15)12-8-5-6-21-14(8)22-16-12/h3-4,8,14H,5-6H2,1-2H3
InChIKeyQDOCLHZIZLMVTF-UHFFFAOYSA-N
MW359.79 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate

methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate (PubChem CID 22742138) has the molecular formula C14H14ClNO6S and a molecular weight of 359.79 g/mol. Its IUPAC name is methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate
PubChem CID22742138
Molecular FormulaC14H14ClNO6S
Molecular Weight359.79 g/mol
Exact Mass359.02
IUPAC Namemethyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC3OCCC23)c1Cl
InChIInChI=1S/C14H14ClNO6S/c1-20-13(17)7-3-4-9(23(2,18)19)10(11(7)15)12-8-5-6-21-14(8)22-16-12/h3-4,8,14H,5-6H2,1-2H3
InChIKeyQDOCLHZIZLMVTF-UHFFFAOYSA-N
XLogP1.63
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate?
The IUPAC name of methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate (CID 22742138) is methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(C2=NOC3OCCC23)c1Cl.
What is the InChIKey of methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate?
The InChIKey is QDOCLHZIZLMVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO6S/c1-20-13(17)7-3-4-9(23(2,18)19)10(11(7)15)12-8-5-6-21-14(8)22-16-12/h3-4,8,14H,5-6H2,1-2H3.
What are the key properties of methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate?
methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate has a molecular weight of 359.79 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3a,4,5,6a-tetrahydrofuro[3,2-d][1,2]oxazol-3-yl)-2-chloro-4-methylsulfonylbenzoate is sourced from PubChem (CID 22742138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).