(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate

C13H16O5S — CID 142508498

IUPAC(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
SMILESCc1ccc(S(=O)(=O)OOC(=O)C2CCCC2)cc1
InChIInChI=1S/C13H16O5S/c1-10-6-8-12(9-7-10)19(15,16)18-17-13(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyWSGFOZTZJOTABG-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.35
Rot. Bonds4

About (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate

(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate (PubChem CID 142508498) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
PubChem CID142508498
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
SMILESCc1ccc(S(=O)(=O)OOC(=O)C2CCCC2)cc1
InChIInChI=1S/C13H16O5S/c1-10-6-8-12(9-7-10)19(15,16)18-17-13(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyWSGFOZTZJOTABG-UHFFFAOYSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 91362010
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
silyloxy 4-methylbenzenesulfonate
CID 131716836
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate?
The IUPAC name of (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate (CID 142508498) is (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate?
The canonical SMILES for (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate is Cc1ccc(S(=O)(=O)OOC(=O)C2CCCC2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate?
The InChIKey is WSGFOZTZJOTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10-6-8-12(9-7-10)19(15,16)18-17-13(14)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3.
What are the key properties of (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate?
(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate has a molecular weight of 284.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl cyclopentanecarboperoxoate is sourced from PubChem (CID 142508498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).