4-(4-fluorophenyl)-3-sulfobenzoic acid

C13H9FO5S — CID 139207801

IUPAC4-(4-fluorophenyl)-3-sulfobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H9FO5S/c14-10-4-1-8(2-5-10)11-6-3-9(13(15)16)7-12(11)20(17,18)19/h1-7H,(H,15,16)(H,17,18,19)
InChIKeyOVQCBDTXOUVKIZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.44
Rot. Bonds3

About 4-(4-fluorophenyl)-3-sulfobenzoic acid

4-(4-fluorophenyl)-3-sulfobenzoic acid (PubChem CID 139207801) has the molecular formula C13H9FO5S and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-sulfobenzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-sulfobenzoic acid
PubChem CID139207801
Molecular FormulaC13H9FO5S
Molecular Weight296.28 g/mol
Exact Mass296.02
IUPAC Name4-(4-fluorophenyl)-3-sulfobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H9FO5S/c14-10-4-1-8(2-5-10)11-6-3-9(13(15)16)7-12(11)20(17,18)19/h1-7H,(H,15,16)(H,17,18,19)
InChIKeyOVQCBDTXOUVKIZ-UHFFFAOYSA-N
XLogP2.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-sulfobenzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-sulfobenzoic acid (CID 139207801) is 4-(4-fluorophenyl)-3-sulfobenzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-sulfobenzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-sulfobenzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-sulfobenzoic acid?
The InChIKey is OVQCBDTXOUVKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO5S/c14-10-4-1-8(2-5-10)11-6-3-9(13(15)16)7-12(11)20(17,18)19/h1-7H,(H,15,16)(H,17,18,19).
What are the key properties of 4-(4-fluorophenyl)-3-sulfobenzoic acid?
4-(4-fluorophenyl)-3-sulfobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-sulfobenzoic acid is sourced from PubChem (CID 139207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).