methyl 4-chlorosulfonyl-2-methylbenzoate

C9H9ClO4S — CID 54594899

IUPACmethyl 4-chlorosulfonyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C9H9ClO4S/c1-6-5-7(15(10,12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3
InChIKeyXXMZPBHQQDGHAB-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.71
Rot. Bonds2

About methyl 4-chlorosulfonyl-2-methylbenzoate

methyl 4-chlorosulfonyl-2-methylbenzoate (PubChem CID 54594899) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-2-methylbenzoate
PubChem CID54594899
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Namemethyl 4-chlorosulfonyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C9H9ClO4S/c1-6-5-7(15(10,12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3
InChIKeyXXMZPBHQQDGHAB-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 4-chlorosulfonyl-2-formylbenzoate
CID 145116648
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
CID 104761583
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 4-[2-(ethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 119973985
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of methyl 4-chlorosulfonyl-2-methylbenzoate (CID 54594899) is methyl 4-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for methyl 4-chlorosulfonyl-2-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of methyl 4-chlorosulfonyl-2-methylbenzoate?
The InChIKey is XXMZPBHQQDGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-5-7(15(10,12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3.
What are the key properties of methyl 4-chlorosulfonyl-2-methylbenzoate?
methyl 4-chlorosulfonyl-2-methylbenzoate has a molecular weight of 248.69 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 54594899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).