ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate

C13H18O4S — CID 82553325

IUPACethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C13H18O4S/c1-5-17-13(14)11-8-10(4)6-7-12(11)18(15,16)9(2)3/h6-9H,5H2,1-4H3
InChIKeyWMTSCQRDDFVTKP-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.35
Rot. Bonds4

About ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate

ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate (PubChem CID 82553325) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
PubChem CID82553325
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C13H18O4S/c1-5-17-13(14)11-8-10(4)6-7-12(11)18(15,16)9(2)3/h6-9H,5H2,1-4H3
InChIKeyWMTSCQRDDFVTKP-UHFFFAOYSA-N
XLogP2.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate?
The IUPAC name of ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate (CID 82553325) is ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate.
What is the SMILES notation for ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate?
The canonical SMILES for ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate is CCOC(=O)c1cc(C)ccc1S(=O)(=O)C(C)C.
What is the InChIKey of ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate?
The InChIKey is WMTSCQRDDFVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-5-17-13(14)11-8-10(4)6-7-12(11)18(15,16)9(2)3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate?
ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate has a molecular weight of 270.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate is sourced from PubChem (CID 82553325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).