ethyl 2-(benzenesulfonyl)-3-methylbutanoate

C13H18O4S — CID 15130525

IUPACethyl 2-(benzenesulfonyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c1-4-17-13(14)12(10(2)3)18(15,16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyMSFINTWNYCFWQJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-3-methylbutanoate

ethyl 2-(benzenesulfonyl)-3-methylbutanoate (PubChem CID 15130525) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3-methylbutanoate
PubChem CID15130525
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 2-(benzenesulfonyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c1-4-17-13(14)12(10(2)3)18(15,16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyMSFINTWNYCFWQJ-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3-methylbutanoate (CID 15130525) is ethyl 2-(benzenesulfonyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3-methylbutanoate is CCOC(=O)C(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3-methylbutanoate?
The InChIKey is MSFINTWNYCFWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-17-13(14)12(10(2)3)18(15,16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3-methylbutanoate?
ethyl 2-(benzenesulfonyl)-3-methylbutanoate has a molecular weight of 270.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3-methylbutanoate is sourced from PubChem (CID 15130525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).