3-(4-chlorosulfonylphenyl)propanoic acid

C9H9ClO4S — CID 2757915

IUPAC3-(4-chlorosulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKeyINJMPXHPNFJMLG-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.63
Rot. Bonds4

About 3-(4-chlorosulfonylphenyl)propanoic acid

3-(4-chlorosulfonylphenyl)propanoic acid (PubChem CID 2757915) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-(4-chlorosulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorosulfonylphenyl)propanoic acid
PubChem CID2757915
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name3-(4-chlorosulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKeyINJMPXHPNFJMLG-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorosulfonylphenyl)propanoic acid?
The IUPAC name of 3-(4-chlorosulfonylphenyl)propanoic acid (CID 2757915) is 3-(4-chlorosulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorosulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(4-chlorosulfonylphenyl)propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 3-(4-chlorosulfonylphenyl)propanoic acid?
The InChIKey is INJMPXHPNFJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12).
What are the key properties of 3-(4-chlorosulfonylphenyl)propanoic acid?
3-(4-chlorosulfonylphenyl)propanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorosulfonylphenyl)propanoic acid is sourced from PubChem (CID 2757915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).