[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate

C12H12O4S — CID 12702303

IUPAC[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C=CC(=O)C2)cc1
InChIInChI=1S/C12H12O4S/c1-9-2-6-12(7-3-9)17(14,15)16-11-5-4-10(13)8-11/h2-7,11H,8H2,1H3/t11-/m0/s1
InChIKeyLMJQPVQUXLURGH-NSHDSACASA-N
MW252.29 g/mol
LogP1.60
Rot. Bonds3

About [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate

[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate (PubChem CID 12702303) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
PubChem CID12702303
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C=CC(=O)C2)cc1
InChIInChI=1S/C12H12O4S/c1-9-2-6-12(7-3-9)17(14,15)16-11-5-4-10(13)8-11/h2-7,11H,8H2,1H3/t11-/m0/s1
InChIKeyLMJQPVQUXLURGH-NSHDSACASA-N
XLogP1.60
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 ≤ 51.60
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

[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate
CID 144629943
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate (CID 12702303) is [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C=CC(=O)C2)cc1.
What is the InChIKey of [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
The InChIKey is LMJQPVQUXLURGH-NSHDSACASA-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/h2-7,11H,8H2,1H3/t11-/m0/s1.
What are the key properties of [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate?
[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate has a molecular weight of 252.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).