2-(3-chlorosulfonylphenyl)propanoic acid

C9H9ClO4S — CID 87185404

IUPAC2-(3-chlorosulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H9ClO4S/c1-6(9(11)12)7-3-2-4-8(5-7)15(10,13)14/h2-6H,1H3,(H,11,12)
InChIKeySFPULLJVWNWOMX-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.80
Rot. Bonds3

About 2-(3-chlorosulfonylphenyl)propanoic acid

2-(3-chlorosulfonylphenyl)propanoic acid (PubChem CID 87185404) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(3-chlorosulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-chlorosulfonylphenyl)propanoic acid
PubChem CID87185404
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-(3-chlorosulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H9ClO4S/c1-6(9(11)12)7-3-2-4-8(5-7)15(10,13)14/h2-6H,1H3,(H,11,12)
InChIKeySFPULLJVWNWOMX-UHFFFAOYSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorosulfonylphenyl)propanoic acid?
The IUPAC name of 2-(3-chlorosulfonylphenyl)propanoic acid (CID 87185404) is 2-(3-chlorosulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-chlorosulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(3-chlorosulfonylphenyl)propanoic acid is CC(C(=O)O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(3-chlorosulfonylphenyl)propanoic acid?
The InChIKey is SFPULLJVWNWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6(9(11)12)7-3-2-4-8(5-7)15(10,13)14/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(3-chlorosulfonylphenyl)propanoic acid?
2-(3-chlorosulfonylphenyl)propanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorosulfonylphenyl)propanoic acid is sourced from PubChem (CID 87185404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).