(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate

C15H12Cl2O4S — CID 86975445

IUPAC(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C15H12Cl2O4S/c1-9-6-7-10(22(2,19)20)8-11(9)15(18)21-14-12(16)4-3-5-13(14)17/h3-8H,1-2H3
InChIKeyOTSHQRVDCWXMDD-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.92
Rot. Bonds3

About (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate

(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate (PubChem CID 86975445) has the molecular formula C15H12Cl2O4S and a molecular weight of 359.23 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
PubChem CID86975445
Molecular FormulaC15H12Cl2O4S
Molecular Weight359.23 g/mol
Exact Mass357.98
IUPAC Name(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C15H12Cl2O4S/c1-9-6-7-10(22(2,19)20)8-11(9)15(18)21-14-12(16)4-3-5-13(14)17/h3-8H,1-2H3
InChIKeyOTSHQRVDCWXMDD-UHFFFAOYSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate (CID 86975445) is (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is OTSHQRVDCWXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O4S/c1-9-6-7-10(22(2,19)20)8-11(9)15(18)21-14-12(16)4-3-5-13(14)17/h3-8H,1-2H3.
What are the key properties of (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate?
(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 359.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 86975445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).