methyl 2,4-dichloro-5-methylsulfonylbenzoate

C9H8Cl2O4S — CID 10660602

IUPACmethyl 2,4-dichloro-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2O4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3
InChIKeyHYZINPTYZLTBOR-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.18
Rot. Bonds2

About methyl 2,4-dichloro-5-methylsulfonylbenzoate

methyl 2,4-dichloro-5-methylsulfonylbenzoate (PubChem CID 10660602) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-methylsulfonylbenzoate
PubChem CID10660602
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Namemethyl 2,4-dichloro-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2O4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3
InChIKeyHYZINPTYZLTBOR-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920056
methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
CID 18919989
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
CID 10569699
2,4-dichloro-N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-5-methylsulfonylbenzamide
CID 97082555
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2,4-dichloro-5-methylsulfonylbenzoate (CID 10660602) is methyl 2,4-dichloro-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2,4-dichloro-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-methylsulfonylbenzoate?
The InChIKey is HYZINPTYZLTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c1-15-9(12)5-3-8(16(2,13)14)7(11)4-6(5)10/h3-4H,1-2H3.
What are the key properties of methyl 2,4-dichloro-5-methylsulfonylbenzoate?
methyl 2,4-dichloro-5-methylsulfonylbenzoate has a molecular weight of 283.13 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 10660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).