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

C19H13Cl2NO5S — CID 11189830

IUPAC[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)C3C(c4c(Cl)cccc4Cl)=NOC23)cc1
InChIInChI=1S/C19H13Cl2NO5S/c1-10-5-7-11(8-6-10)28(24,25)27-15-9-14(23)17-18(22-26-19(15)17)16-12(20)3-2-4-13(16)21/h2-9,17,19H,1H3
InChIKeyPMSSLVNUHDKILA-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.89
Rot. Bonds4

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

[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate (PubChem CID 11189830) has the molecular formula C19H13Cl2NO5S and a molecular weight of 438.29 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
PubChem CID11189830
Molecular FormulaC19H13Cl2NO5S
Molecular Weight438.29 g/mol
Exact Mass436.99
IUPAC Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)C3C(c4c(Cl)cccc4Cl)=NOC23)cc1
InChIInChI=1S/C19H13Cl2NO5S/c1-10-5-7-11(8-6-10)28(24,25)27-15-9-14(23)17-18(22-26-19(15)17)16-12(20)3-2-4-13(16)21/h2-9,17,19H,1H3
InChIKeyPMSSLVNUHDKILA-UHFFFAOYSA-N
XLogP3.89
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate
CID 5246374
[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
CID 11385137

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate (CID 11189830) is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CC(=O)C3C(c4c(Cl)cccc4Cl)=NOC23)cc1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is PMSSLVNUHDKILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO5S/c1-10-5-7-11(8-6-10)28(24,25)27-15-9-14(23)17-18(22-26-19(15)17)16-12(20)3-2-4-13(16)21/h2-9,17,19H,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 438.29 g/mol, XLogP of 3.89, 4 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 11189830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).