2-fluorobenzenesulfonate;triphenylsulfanium

C24H19FO3S2 — CID 22481386

IUPAC2-fluorobenzenesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6H5FO3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)11(8,9)10/h1-15H;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyLUWDQUMXVZZFAQ-UHFFFAOYSA-M
MW438.55 g/mol
LogP5.51
Rot. Bonds4

About 2-fluorobenzenesulfonate;triphenylsulfanium

2-fluorobenzenesulfonate;triphenylsulfanium (PubChem CID 22481386) has the molecular formula C24H19FO3S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-fluorobenzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-fluorobenzenesulfonate;triphenylsulfanium
PubChem CID22481386
Molecular FormulaC24H19FO3S2
Molecular Weight438.55 g/mol
Exact Mass438.08
IUPAC Name2-fluorobenzenesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6H5FO3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)11(8,9)10/h1-15H;1-4H,(H,8,9,10)/q+1;/p-1
InChIKeyLUWDQUMXVZZFAQ-UHFFFAOYSA-M
XLogP5.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzenesulfonate;triphenylsulfanium?
The IUPAC name of 2-fluorobenzenesulfonate;triphenylsulfanium (CID 22481386) is 2-fluorobenzenesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-fluorobenzenesulfonate;triphenylsulfanium?
The canonical SMILES for 2-fluorobenzenesulfonate;triphenylsulfanium is O=S(=O)([O-])c1ccccc1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-fluorobenzenesulfonate;triphenylsulfanium?
The InChIKey is LUWDQUMXVZZFAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C6H5FO3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)11(8,9)10/h1-15H;1-4H,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-fluorobenzenesulfonate;triphenylsulfanium?
2-fluorobenzenesulfonate;triphenylsulfanium has a molecular weight of 438.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 22481386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).