5-methylsulfonyloxypentyl benzoate

C13H18O5S — CID 71445685

IUPAC5-methylsulfonyloxypentyl benzoate
SMILESCS(=O)(=O)OCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O5S/c1-19(15,16)18-11-7-3-6-10-17-13(14)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyYVRSPSKXTSLAIC-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.99
Rot. Bonds8

About 5-methylsulfonyloxypentyl benzoate

5-methylsulfonyloxypentyl benzoate (PubChem CID 71445685) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-methylsulfonyloxypentyl benzoate.

Molecular Properties

Compound Name5-methylsulfonyloxypentyl benzoate
PubChem CID71445685
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name5-methylsulfonyloxypentyl benzoate
SMILESCS(=O)(=O)OCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O5S/c1-19(15,16)18-11-7-3-6-10-17-13(14)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyYVRSPSKXTSLAIC-UHFFFAOYSA-N
XLogP1.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
12-chlorododecyl benzoate
CID 89400525
methanol;pentyl benzoate
CID 175222419
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
(111C)butyl benzoate
CID 11994383
11-(methylamino)undecyl benzoate
CID 177292547
7-phosphonooxyheptyl benzoate
CID 139925266

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyloxypentyl benzoate?
The IUPAC name of 5-methylsulfonyloxypentyl benzoate (CID 71445685) is 5-methylsulfonyloxypentyl benzoate.
What is the SMILES notation for 5-methylsulfonyloxypentyl benzoate?
The canonical SMILES for 5-methylsulfonyloxypentyl benzoate is CS(=O)(=O)OCCCCCOC(=O)c1ccccc1.
What is the InChIKey of 5-methylsulfonyloxypentyl benzoate?
The InChIKey is YVRSPSKXTSLAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-19(15,16)18-11-7-3-6-10-17-13(14)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 5-methylsulfonyloxypentyl benzoate?
5-methylsulfonyloxypentyl benzoate has a molecular weight of 286.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyloxypentyl benzoate is sourced from PubChem (CID 71445685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).