(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate

C12H12O4S — CID 86196686

IUPAC(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)CC2)cc1
InChIInChI=1S/C12H12O4S/c1-9-2-6-12(7-3-9)17(14,15)16-11-5-4-10(13)8-11/h2-3,6-8H,4-5H2,1H3
InChIKeyDUNMIVQLQNMUET-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.95
Rot. Bonds3

About (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate

(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate (PubChem CID 86196686) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate
PubChem CID86196686
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)CC2)cc1
InChIInChI=1S/C12H12O4S/c1-9-2-6-12(7-3-9)17(14,15)16-11-5-4-10(13)8-11/h2-3,6-8H,4-5H2,1H3
InChIKeyDUNMIVQLQNMUET-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Orazipone
CID 178387
Tropolone Tosylate
CID 562886
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
(5,5,5-Trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
CID 138965856
Cyclohexanone, 3-(hydroxymethyl)-, p-toluenesulfonate
CID 573550
2,4,6-Cycloheptatrien-1-one, 4-[[(4-methylphenyl)sulfonyl]oxy]-
CID 11129549
2,4-Pentanedione, 3-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9878550
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676
1-Methyl-2-oxobutyl 4-methylbenzenesulfonate
CID 10901246
1-Cyclohexen-1-yl 4-methylbenzenesulfonate
CID 11402515
2-Tosyloxycyclopentanone
CID 11817651

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate (CID 86196686) is (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CC(=O)CC2)cc1.
What is the InChIKey of (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate?
The InChIKey is DUNMIVQLQNMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-9-2-6-12(7-3-9)17(14,15)16-11-5-4-10(13)8-11/h2-3,6-8H,4-5H2,1H3.
What are the key properties of (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate?
(3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate has a molecular weight of 252.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclopenten-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 86196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).