methyl 2,5-dichloro-3-chlorosulfonylbenzoate

C8H5Cl3O4S — CID 43436756

IUPACmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H5Cl3O4S/c1-15-8(12)5-2-4(9)3-6(7(5)10)16(11,13)14/h2-3H,1H3
InChIKeyJLQOWNUEIITJGV-UHFFFAOYSA-N
MW303.55 g/mol
LogP2.71
Rot. Bonds2

About methyl 2,5-dichloro-3-chlorosulfonylbenzoate

methyl 2,5-dichloro-3-chlorosulfonylbenzoate (PubChem CID 43436756) has the molecular formula C8H5Cl3O4S and a molecular weight of 303.55 g/mol. Its IUPAC name is methyl 2,5-dichloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-3-chlorosulfonylbenzoate
PubChem CID43436756
Molecular FormulaC8H5Cl3O4S
Molecular Weight303.55 g/mol
Exact Mass301.90
IUPAC Namemethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H5Cl3O4S/c1-15-8(12)5-2-4(9)3-6(7(5)10)16(11,13)14/h2-3H,1H3
InChIKeyJLQOWNUEIITJGV-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 66324019
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride
CID 113464233
2,5-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367156
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The IUPAC name of methyl 2,5-dichloro-3-chlorosulfonylbenzoate (CID 43436756) is methyl 2,5-dichloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The canonical SMILES for methyl 2,5-dichloro-3-chlorosulfonylbenzoate is COC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The InChIKey is JLQOWNUEIITJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O4S/c1-15-8(12)5-2-4(9)3-6(7(5)10)16(11,13)14/h2-3H,1H3.
What are the key properties of methyl 2,5-dichloro-3-chlorosulfonylbenzoate?
methyl 2,5-dichloro-3-chlorosulfonylbenzoate has a molecular weight of 303.55 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 43436756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).