ethyl 2-(benzenesulfonyl)hexanoate

C14H20O4S — CID 10379154

IUPACethyl 2-(benzenesulfonyl)hexanoate
SMILESCCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-5-11-13(14(15)18-4-2)19(16,17)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyHKGDGPHIKTVCDG-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)hexanoate

ethyl 2-(benzenesulfonyl)hexanoate (PubChem CID 10379154) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)hexanoate
PubChem CID10379154
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl 2-(benzenesulfonyl)hexanoate
SMILESCCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-5-11-13(14(15)18-4-2)19(16,17)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyHKGDGPHIKTVCDG-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)hexanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)hexanoate (CID 10379154) is ethyl 2-(benzenesulfonyl)hexanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)hexanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)hexanoate is CCCCC(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)hexanoate?
The InChIKey is HKGDGPHIKTVCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-5-11-13(14(15)18-4-2)19(16,17)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)hexanoate?
ethyl 2-(benzenesulfonyl)hexanoate has a molecular weight of 284.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)hexanoate is sourced from PubChem (CID 10379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).