(2-phenylphenyl) 4-fluorobenzenesulfonate

C18H13FO3S — CID 26946665

IUPAC(2-phenylphenyl) 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H13FO3S/c19-15-10-12-16(13-11-15)23(20,21)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H
InChIKeyVAIUBLNPDNBATM-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.26
Rot. Bonds4

About (2-phenylphenyl) 4-fluorobenzenesulfonate

(2-phenylphenyl) 4-fluorobenzenesulfonate (PubChem CID 26946665) has the molecular formula C18H13FO3S and a molecular weight of 328.36 g/mol. Its IUPAC name is (2-phenylphenyl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-fluorobenzenesulfonate
PubChem CID26946665
Molecular FormulaC18H13FO3S
Molecular Weight328.36 g/mol
Exact Mass328.06
IUPAC Name(2-phenylphenyl) 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H13FO3S/c19-15-10-12-16(13-11-15)23(20,21)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H
InChIKeyVAIUBLNPDNBATM-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-fluorobenzenesulfonate?
The IUPAC name of (2-phenylphenyl) 4-fluorobenzenesulfonate (CID 26946665) is (2-phenylphenyl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 4-fluorobenzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2-phenylphenyl) 4-fluorobenzenesulfonate?
The InChIKey is VAIUBLNPDNBATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO3S/c19-15-10-12-16(13-11-15)23(20,21)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H.
What are the key properties of (2-phenylphenyl) 4-fluorobenzenesulfonate?
(2-phenylphenyl) 4-fluorobenzenesulfonate has a molecular weight of 328.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 26946665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).