2-carboxyphenolate;triphenylsulfanium

C25H20O3S — CID 54691708

IUPAC2-carboxyphenolate;triphenylsulfanium
SMILESO=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyKKLIEUWPBXKNFS-UHFFFAOYSA-M
MW400.50 g/mol
LogP5.24
Rot. Bonds4

About 2-carboxyphenolate;triphenylsulfanium

2-carboxyphenolate;triphenylsulfanium (PubChem CID 54691708) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-carboxyphenolate;triphenylsulfanium.

Molecular Properties

Compound Name2-carboxyphenolate;triphenylsulfanium
PubChem CID54691708
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name2-carboxyphenolate;triphenylsulfanium
SMILESO=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyKKLIEUWPBXKNFS-UHFFFAOYSA-M
XLogP5.24
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carboxyphenolate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;triphenylsulfanium?
The IUPAC name of 2-carboxyphenolate;triphenylsulfanium (CID 54691708) is 2-carboxyphenolate;triphenylsulfanium.
What is the SMILES notation for 2-carboxyphenolate;triphenylsulfanium?
The canonical SMILES for 2-carboxyphenolate;triphenylsulfanium is O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxyphenolate;triphenylsulfanium?
The InChIKey is KKLIEUWPBXKNFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10/h1-15H;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;triphenylsulfanium?
2-carboxyphenolate;triphenylsulfanium has a molecular weight of 400.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;triphenylsulfanium is sourced from PubChem (CID 54691708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).