sodium difluoro-(3-phenylphenyl)methanesulfonate

C13H9F2NaO3S — CID 23673589

IUPACsodium difluoro-(3-phenylphenyl)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)c1cccc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C13H10F2O3S.Na/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10;/h1-9H,(H,16,17,18);/q;+1/p-1
InChIKeyPPZJYOASACPSJM-UHFFFAOYSA-M
MW306.27 g/mol
LogP-0.05
Rot. Bonds3

About sodium difluoro-(3-phenylphenyl)methanesulfonate

sodium difluoro-(3-phenylphenyl)methanesulfonate (PubChem CID 23673589) has the molecular formula C13H9F2NaO3S and a molecular weight of 306.27 g/mol. Its IUPAC name is sodium difluoro-(3-phenylphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium difluoro-(3-phenylphenyl)methanesulfonate
PubChem CID23673589
Molecular FormulaC13H9F2NaO3S
Molecular Weight306.27 g/mol
Exact Mass306.01
IUPAC Namesodium difluoro-(3-phenylphenyl)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)c1cccc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C13H10F2O3S.Na/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10;/h1-9H,(H,16,17,18);/q;+1/p-1
InChIKeyPPZJYOASACPSJM-UHFFFAOYSA-M
XLogP-0.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium difluoro-(3-phenylphenyl)methanesulfonate 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 sodium difluoro-(3-phenylphenyl)methanesulfonate?
The IUPAC name of sodium difluoro-(3-phenylphenyl)methanesulfonate (CID 23673589) is sodium difluoro-(3-phenylphenyl)methanesulfonate.
What is the SMILES notation for sodium difluoro-(3-phenylphenyl)methanesulfonate?
The canonical SMILES for sodium difluoro-(3-phenylphenyl)methanesulfonate is O=S(=O)([O-])C(F)(F)c1cccc(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium difluoro-(3-phenylphenyl)methanesulfonate?
The InChIKey is PPZJYOASACPSJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10F2O3S.Na/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10;/h1-9H,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium difluoro-(3-phenylphenyl)methanesulfonate?
sodium difluoro-(3-phenylphenyl)methanesulfonate has a molecular weight of 306.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium difluoro-(3-phenylphenyl)methanesulfonate is sourced from PubChem (CID 23673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).