[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate

C18H26O6S — CID 22164590

IUPAC[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-2-3-4-5-6-7-11-14-17(19)23-15-18(20)24-25(21,22)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyWWHNIJVNPMDGPD-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.60
Rot. Bonds12

About [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate

[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate (PubChem CID 22164590) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
PubChem CID22164590
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-2-3-4-5-6-7-11-14-17(19)23-15-18(20)24-25(21,22)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyWWHNIJVNPMDGPD-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl docosanoate
CID 140514307
CID 172802375
CID 172802375
(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
benzenesulfonic acid;sulfo hexanoate
CID 88733757
benzyl heptadecanoate
CID 522569
2-[benzenesulfonyl(ethyl)amino]ethyl octanoate
CID 98197872
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
CID 174435767

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate?
The IUPAC name of [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate (CID 22164590) is [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate.
What is the SMILES notation for [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate?
The canonical SMILES for [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate is CCCCCCCCCC(=O)OCC(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate?
The InChIKey is WWHNIJVNPMDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-2-3-4-5-6-7-11-14-17(19)23-15-18(20)24-25(21,22)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3.
What are the key properties of [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate?
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate has a molecular weight of 370.47 g/mol, XLogP of 3.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-2-oxoethyl] decanoate is sourced from PubChem (CID 22164590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).