methyl 2-(4-chlorosulfonylphenyl)acetate

C9H9ClO4S — CID 23388822

IUPACmethyl 2-(4-chlorosulfonylphenyl)acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)6-7-2-4-8(5-3-7)15(10,12)13/h2-5H,6H2,1H3
InChIKeyMFNAEDWMLRNDKH-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-(4-chlorosulfonylphenyl)acetate

methyl 2-(4-chlorosulfonylphenyl)acetate (PubChem CID 23388822) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is methyl 2-(4-chlorosulfonylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorosulfonylphenyl)acetate
PubChem CID23388822
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Namemethyl 2-(4-chlorosulfonylphenyl)acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)6-7-2-4-8(5-3-7)15(10,12)13/h2-5H,6H2,1H3
InChIKeyMFNAEDWMLRNDKH-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
4-Mesylphenylacetic acid
CID 572345
Methyl 4-(Chlorosulfonyl)benzoate
CID 4738388
4-Mercaptophenylacetic acid
CID 3390511
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
2-(4-(Chlorosulfonyl)phenyl)acetic acid
CID 2735819
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorosulfonylphenyl)acetate?
The IUPAC name of methyl 2-(4-chlorosulfonylphenyl)acetate (CID 23388822) is methyl 2-(4-chlorosulfonylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-chlorosulfonylphenyl)acetate?
The canonical SMILES for methyl 2-(4-chlorosulfonylphenyl)acetate is COC(=O)Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorosulfonylphenyl)acetate?
The InChIKey is MFNAEDWMLRNDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-14-9(11)6-7-2-4-8(5-3-7)15(10,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-chlorosulfonylphenyl)acetate?
methyl 2-(4-chlorosulfonylphenyl)acetate has a molecular weight of 248.69 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorosulfonylphenyl)acetate is sourced from PubChem (CID 23388822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).