methyl 2-chlorosulfonyl-3-methylbenzoate

C9H9ClO4S — CID 10933885

IUPACmethyl 2-chlorosulfonyl-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-6-4-3-5-7(9(11)14-2)8(6)15(10,12)13/h3-5H,1-2H3
InChIKeyYZNFOAXNTIGWQG-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.71
Rot. Bonds2

About methyl 2-chlorosulfonyl-3-methylbenzoate

methyl 2-chlorosulfonyl-3-methylbenzoate (PubChem CID 10933885) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is methyl 2-chlorosulfonyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonyl-3-methylbenzoate
PubChem CID10933885
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Namemethyl 2-chlorosulfonyl-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-6-4-3-5-7(9(11)14-2)8(6)15(10,12)13/h3-5H,1-2H3
InChIKeyYZNFOAXNTIGWQG-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonyl-3-methylbenzoate?
The IUPAC name of methyl 2-chlorosulfonyl-3-methylbenzoate (CID 10933885) is methyl 2-chlorosulfonyl-3-methylbenzoate.
What is the SMILES notation for methyl 2-chlorosulfonyl-3-methylbenzoate?
The canonical SMILES for methyl 2-chlorosulfonyl-3-methylbenzoate is COC(=O)c1cccc(C)c1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonyl-3-methylbenzoate?
The InChIKey is YZNFOAXNTIGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-4-3-5-7(9(11)14-2)8(6)15(10,12)13/h3-5H,1-2H3.
What are the key properties of methyl 2-chlorosulfonyl-3-methylbenzoate?
methyl 2-chlorosulfonyl-3-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 2-chlorosulfonyl-3-methylbenzoate is sourced from PubChem (CID 10933885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).