2-(4-fluorophenyl)-6-methylbenzenesulfonic acid

C13H11FO3S — CID 154370865

IUPAC2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O
InChIInChI=1S/C13H11FO3S/c1-9-3-2-4-12(13(9)18(15,16)17)10-5-7-11(14)8-6-10/h2-8H,1H3,(H,15,16,17)
InChIKeyPCFPGTICCBREAI-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.05
Rot. Bonds2

About 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid

2-(4-fluorophenyl)-6-methylbenzenesulfonic acid (PubChem CID 154370865) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
PubChem CID154370865
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Name2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O
InChIInChI=1S/C13H11FO3S/c1-9-3-2-4-12(13(9)18(15,16)17)10-5-7-11(14)8-6-10/h2-8H,1H3,(H,15,16,17)
InChIKeyPCFPGTICCBREAI-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.05
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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Related Compounds

2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
CID 102496493
1,3-bis(4-fluorophenyl)-2-methylbenzene
CID 58586629
2,6-bis(4-chlorophenyl)benzenesulfonic acid
CID 174866893
2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
CID 175965483
1-(4-fluorophenyl)-8-methylnaphthalene
CID 57338261
2-methyl-6-phenylbenzenesulfonamide
CID 118598398
2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
CID 88632159
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
1-fluoro-3-(4-fluorophenyl)-2-methylbenzene
CID 46313945
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid (CID 154370865) is 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid is Cc1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid?
The InChIKey is PCFPGTICCBREAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-9-3-2-4-12(13(9)18(15,16)17)10-5-7-11(14)8-6-10/h2-8H,1H3,(H,15,16,17).
What are the key properties of 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid?
2-(4-fluorophenyl)-6-methylbenzenesulfonic acid has a molecular weight of 266.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methylbenzenesulfonic acid is sourced from PubChem (CID 154370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).