[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate

C13H9Cl2NO5S — CID 5246374

IUPAC[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C13H9Cl2NO5S/c1-22(18,19)21-9-5-8(17)11-12(16-20-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3
InChIKeyLUJAIBXMYUHUTD-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.16
Rot. Bonds3

About [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate

[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate (PubChem CID 5246374) has the molecular formula C13H9Cl2NO5S and a molecular weight of 362.19 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate
PubChem CID5246374
Molecular FormulaC13H9Cl2NO5S
Molecular Weight362.19 g/mol
Exact Mass360.96
IUPAC Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C13H9Cl2NO5S/c1-22(18,19)21-9-5-8(17)11-12(16-20-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3
InChIKeyLUJAIBXMYUHUTD-UHFFFAOYSA-N
XLogP2.16
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate with MolForge

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Related Compounds

(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Yndaulseyacqqw-kolcdficsa-
CID 12037574
[5-(2,4-dichlorophenyl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-oxocyclohexen-1-yl] methanesulfonate
CID 21501316
[5-(2,4-dichlorophenyl)-2-(N-ethoxy-C-ethylcarbonimidoyl)-3-oxocyclohexen-1-yl] methanesulfonate
CID 73794525
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
CID 11189830
3-(2,6-Dichlorophenyl)-6-(2-methoxyethoxymethoxy)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11280194
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate
CID 11324841
(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 12014538
(3aS,6S,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 101080997

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate?
The IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate (CID 5246374) is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate is CS(=O)(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate?
The InChIKey is LUJAIBXMYUHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO5S/c1-22(18,19)21-9-5-8(17)11-12(16-20-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate?
[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate has a molecular weight of 362.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate is sourced from PubChem (CID 5246374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).