[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate

C20H20Cl2O5S — CID 39884998

IUPAC[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate
SMILESCc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C
InChIInChI=1S/C20H20Cl2O5S/c1-11-5-4-6-14(12(11)2)18-15(10-26-28(3,24)25)20(19(18)23)27-17-8-7-13(21)9-16(17)22/h4-9,15,18,20H,10H2,1-3H3/t15-,18+,20-/m1/s1
InChIKeyYEECGHCGMDONKV-MOXGXCLJSA-N
MW443.35 g/mol
LogP4.32
Rot. Bonds6

About [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate

[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate (PubChem CID 39884998) has the molecular formula C20H20Cl2O5S and a molecular weight of 443.35 g/mol. Its IUPAC name is [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate
PubChem CID39884998
Molecular FormulaC20H20Cl2O5S
Molecular Weight443.35 g/mol
Exact Mass442.04
IUPAC Name[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate
SMILESCc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C
InChIInChI=1S/C20H20Cl2O5S/c1-11-5-4-6-14(12(11)2)18-15(10-26-28(3,24)25)20(19(18)23)27-17-8-7-13(21)9-16(17)22/h4-9,15,18,20H,10H2,1-3H3/t15-,18+,20-/m1/s1
InChIKeyYEECGHCGMDONKV-MOXGXCLJSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate?
The IUPAC name of [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate (CID 39884998) is [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate?
The canonical SMILES for [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate is Cc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C.
What is the InChIKey of [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate?
The InChIKey is YEECGHCGMDONKV-MOXGXCLJSA-N. The full InChI is InChI=1S/C20H20Cl2O5S/c1-11-5-4-6-14(12(11)2)18-15(10-26-28(3,24)25)20(19(18)23)27-17-8-7-13(21)9-16(17)22/h4-9,15,18,20H,10H2,1-3H3/t15-,18+,20-/m1/s1.
What are the key properties of [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate?
[(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate has a molecular weight of 443.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-oxocyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 39884998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).