methyl 2-(chlorosulfonylmethyl)benzoate

C9H9ClO4S — CID 10857839

IUPACmethyl 2-(chlorosulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
InChIKeyDZNIVKJHYLMSST-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-(chlorosulfonylmethyl)benzoate

methyl 2-(chlorosulfonylmethyl)benzoate (PubChem CID 10857839) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is methyl 2-(chlorosulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(chlorosulfonylmethyl)benzoate
PubChem CID10857839
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Namemethyl 2-(chlorosulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
InChIKeyDZNIVKJHYLMSST-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(chlorosulfonylmethyl)benzoate?
The IUPAC name of methyl 2-(chlorosulfonylmethyl)benzoate (CID 10857839) is methyl 2-(chlorosulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-(chlorosulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-(chlorosulfonylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)Cl.
What is the InChIKey of methyl 2-(chlorosulfonylmethyl)benzoate?
The InChIKey is DZNIVKJHYLMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(chlorosulfonylmethyl)benzoate?
methyl 2-(chlorosulfonylmethyl)benzoate has a molecular weight of 248.69 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chlorosulfonylmethyl)benzoate is sourced from PubChem (CID 10857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).