difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid

C19H14F2O3S — CID 46230200

IUPACdifluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H14F2O3S/c20-19(21,25(22,23)24)18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H,(H,22,23,24)
InChIKeyJMNDQIVTCSUGMV-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.96
Rot. Bonds4

About difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid

difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid (PubChem CID 46230200) has the molecular formula C19H14F2O3S and a molecular weight of 360.38 g/mol. Its IUPAC name is difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
PubChem CID46230200
Molecular FormulaC19H14F2O3S
Molecular Weight360.38 g/mol
Exact Mass360.06
IUPAC Namedifluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H14F2O3S/c20-19(21,25(22,23)24)18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H,(H,22,23,24)
InChIKeyJMNDQIVTCSUGMV-UHFFFAOYSA-N
XLogP4.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid?
The IUPAC name of difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid (CID 46230200) is difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid.
What is the SMILES notation for difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid?
The canonical SMILES for difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid is O=S(=O)(O)C(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid?
The InChIKey is JMNDQIVTCSUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O3S/c20-19(21,25(22,23)24)18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H,(H,22,23,24).
What are the key properties of difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid?
difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid has a molecular weight of 360.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 46230200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).