5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline

C14H14FNO2S — CID 81186170

IUPAC5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccccc1CS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H14FNO2S/c1-10-4-2-3-5-11(10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyYBOGXHLJJAVBPB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

About 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline

5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline (PubChem CID 81186170) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline
PubChem CID81186170
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccccc1CS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H14FNO2S/c1-10-4-2-3-5-11(10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyYBOGXHLJJAVBPB-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline (CID 81186170) is 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline is Cc1ccccc1CS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline?
The InChIKey is YBOGXHLJJAVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-10-4-2-3-5-11(10)9-19(17,18)14-7-6-12(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline?
5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81186170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).