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

C13H9F3O3S — CID 70697359

IUPACdifluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C13H9F3O3S/c14-12-3-1-2-10(8-12)9-4-6-11(7-5-9)13(15,16)20(17,18)19/h1-8H,(H,17,18,19)
InChIKeyKFCHVMICUIHPDX-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.43
Rot. Bonds3

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

difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid (PubChem CID 70697359) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid
PubChem CID70697359
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Namedifluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C13H9F3O3S/c14-12-3-1-2-10(8-12)9-4-6-11(7-5-9)13(15,16)20(17,18)19/h1-8H,(H,17,18,19)
InChIKeyKFCHVMICUIHPDX-UHFFFAOYSA-N
XLogP3.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.43
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-[4-(3-fluorophenyl)phenyl]methanesulfonic acid?
The IUPAC name of difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid (CID 70697359) is difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid.
What is the SMILES notation for difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid?
The canonical SMILES for difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid is O=S(=O)(O)C(F)(F)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid?
The InChIKey is KFCHVMICUIHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c14-12-3-1-2-10(8-12)9-4-6-11(7-5-9)13(15,16)20(17,18)19/h1-8H,(H,17,18,19).
What are the key properties of difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid?
difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid has a molecular weight of 302.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 70697359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).