ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate

C15H19NO5S — CID 172616052

IUPACethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate
SMILESCC.COC(=O)c1ccc(S(=O)(=O)Cc2cnco2)c(C)c1
InChIInChI=1S/C13H13NO5S.C2H6/c1-9-5-10(13(15)18-2)3-4-12(9)20(16,17)7-11-6-14-8-19-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeySJKSIFZWTCLZHP-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.77
Rot. Bonds4

About ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate

ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate (PubChem CID 172616052) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate
PubChem CID172616052
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate
SMILESCC.COC(=O)c1ccc(S(=O)(=O)Cc2cnco2)c(C)c1
InChIInChI=1S/C13H13NO5S.C2H6/c1-9-5-10(13(15)18-2)3-4-12(9)20(16,17)7-11-6-14-8-19-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeySJKSIFZWTCLZHP-UHFFFAOYSA-N
XLogP2.77
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate?
The IUPAC name of ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate (CID 172616052) is ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate.
What is the SMILES notation for ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate?
The canonical SMILES for ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate is CC.COC(=O)c1ccc(S(=O)(=O)Cc2cnco2)c(C)c1.
What is the InChIKey of ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate?
The InChIKey is SJKSIFZWTCLZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S.C2H6/c1-9-5-10(13(15)18-2)3-4-12(9)20(16,17)7-11-6-14-8-19-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate?
ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate has a molecular weight of 325.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate is sourced from PubChem (CID 172616052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).