4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid

C11H13ClO5S — CID 24690516

IUPAC4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCCCC(=O)O
InChIInChI=1S/C11H13ClO5S/c1-8-7-9(18(12,15)16)4-5-10(8)17-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyLPTGLVJVIRFFSL-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.17
Rot. Bonds6

About 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid

4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid (PubChem CID 24690516) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid
PubChem CID24690516
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCCCC(=O)O
InChIInChI=1S/C11H13ClO5S/c1-8-7-9(18(12,15)16)4-5-10(8)17-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyLPTGLVJVIRFFSL-UHFFFAOYSA-N
XLogP2.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid?
The IUPAC name of 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid (CID 24690516) is 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid is Cc1cc(S(=O)(=O)Cl)ccc1OCCCC(=O)O.
What is the InChIKey of 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid?
The InChIKey is LPTGLVJVIRFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-8-7-9(18(12,15)16)4-5-10(8)17-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid?
4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid has a molecular weight of 292.74 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorosulfonyl-2-methylphenoxy)butanoic acid is sourced from PubChem (CID 24690516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).