methyl 2-(4-chlorosulfonylphenyl)propanoate

C10H11ClO4S — CID 84710849

IUPACmethyl 2-(4-chlorosulfonylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-7(10(12)15-2)8-3-5-9(6-4-8)16(11,13)14/h3-7H,1-2H3
InChIKeyKQKQOZUYKPSFKL-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-(4-chlorosulfonylphenyl)propanoate

methyl 2-(4-chlorosulfonylphenyl)propanoate (PubChem CID 84710849) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is methyl 2-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorosulfonylphenyl)propanoate
PubChem CID84710849
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Namemethyl 2-(4-chlorosulfonylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H11ClO4S/c1-7(10(12)15-2)8-3-5-9(6-4-8)16(11,13)14/h3-7H,1-2H3
InChIKeyKQKQOZUYKPSFKL-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of methyl 2-(4-chlorosulfonylphenyl)propanoate (CID 84710849) is methyl 2-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for methyl 2-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for methyl 2-(4-chlorosulfonylphenyl)propanoate is COC(=O)C(C)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is KQKQOZUYKPSFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-7(10(12)15-2)8-3-5-9(6-4-8)16(11,13)14/h3-7H,1-2H3.
What are the key properties of methyl 2-(4-chlorosulfonylphenyl)propanoate?
methyl 2-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 262.71 g/mol, XLogP of 1.89, 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)propanoate is sourced from PubChem (CID 84710849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).