[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate

C19H15Cl2NO5S — CID 11385137

IUPAC[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C[C@H](O)[C@@H]3C(c4c(Cl)cccc4Cl)=NO[C@H]23)cc1
InChIInChI=1S/C19H15Cl2NO5S/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/h2-9,14,17,19,23H,1H3/t14-,17+,19+/m0/s1
InChIKeyVMECGAQCNVXFNZ-POZUXBRTSA-N
MW440.30 g/mol
LogP3.68
Rot. Bonds4

About [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate

[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate (PubChem CID 11385137) has the molecular formula C19H15Cl2NO5S and a molecular weight of 440.30 g/mol. Its IUPAC name is [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
PubChem CID11385137
Molecular FormulaC19H15Cl2NO5S
Molecular Weight440.30 g/mol
Exact Mass439.00
IUPAC Name[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C[C@H](O)[C@@H]3C(c4c(Cl)cccc4Cl)=NO[C@H]23)cc1
InChIInChI=1S/C19H15Cl2NO5S/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/h2-9,14,17,19,23H,1H3/t14-,17+,19+/m0/s1
InChIKeyVMECGAQCNVXFNZ-POZUXBRTSA-N
XLogP3.68
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate (CID 11385137) is [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=C[C@H](O)[C@@H]3C(c4c(Cl)cccc4Cl)=NO[C@H]23)cc1.
What is the InChIKey of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is VMECGAQCNVXFNZ-POZUXBRTSA-N. The full InChI is InChI=1S/C19H15Cl2NO5S/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/h2-9,14,17,19,23H,1H3/t14-,17+,19+/m0/s1.
What are the key properties of [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate?
[(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 440.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11385137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).