4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid

C15H21FO5S — CID 154715561

IUPAC4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCC(F)CCC(=O)O)cc1
InChIInChI=1S/C15H21FO5S/c1-12-5-8-14(9-6-12)22(19,20)21-11-3-2-4-13(16)7-10-15(17)18/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,17,18)
InChIKeyVWOCRNXAWAPKOT-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.07
Rot. Bonds10

About 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid

4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid (PubChem CID 154715561) has the molecular formula C15H21FO5S and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid.

Molecular Properties

Compound Name4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid
PubChem CID154715561
Molecular FormulaC15H21FO5S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCCC(F)CCC(=O)O)cc1
InChIInChI=1S/C15H21FO5S/c1-12-5-8-14(9-6-12)22(19,20)21-11-3-2-4-13(16)7-10-15(17)18/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,17,18)
InChIKeyVWOCRNXAWAPKOT-UHFFFAOYSA-N
XLogP3.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid?
The IUPAC name of 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid (CID 154715561) is 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid.
What is the SMILES notation for 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid?
The canonical SMILES for 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid is Cc1ccc(S(=O)(=O)OCCCCC(F)CCC(=O)O)cc1.
What is the InChIKey of 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid?
The InChIKey is VWOCRNXAWAPKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO5S/c1-12-5-8-14(9-6-12)22(19,20)21-11-3-2-4-13(16)7-10-15(17)18/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid?
4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid has a molecular weight of 332.39 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid is sourced from PubChem (CID 154715561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).