ethyl 2-(benzenesulfonyl)-4-methylpentanoate

C14H20O4S — CID 67252720

IUPACethyl 2-(benzenesulfonyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-4-18-14(15)13(10-11(2)3)19(16,17)12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3
InChIKeyNTKAAUVCIACYSD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-4-methylpentanoate

ethyl 2-(benzenesulfonyl)-4-methylpentanoate (PubChem CID 67252720) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-methylpentanoate
PubChem CID67252720
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl 2-(benzenesulfonyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-4-18-14(15)13(10-11(2)3)19(16,17)12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3
InChIKeyNTKAAUVCIACYSD-UHFFFAOYSA-N
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-methylpentanoate (CID 67252720) is ethyl 2-(benzenesulfonyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-methylpentanoate?
The InChIKey is NTKAAUVCIACYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-18-14(15)13(10-11(2)3)19(16,17)12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-methylpentanoate?
ethyl 2-(benzenesulfonyl)-4-methylpentanoate has a molecular weight of 284.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-methylpentanoate is sourced from PubChem (CID 67252720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).