3-fluoro-5-(methoxymethylsulfonyl)aniline

C8H10FNO3S — CID 81183461

IUPAC3-fluoro-5-(methoxymethylsulfonyl)aniline
SMILESCOCS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C8H10FNO3S/c1-13-5-14(11,12)8-3-6(9)2-7(10)4-8/h2-4H,5,10H2,1H3
InChIKeyBFWYQPWWACFLDW-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.79
Rot. Bonds3

About 3-fluoro-5-(methoxymethylsulfonyl)aniline

3-fluoro-5-(methoxymethylsulfonyl)aniline (PubChem CID 81183461) has the molecular formula C8H10FNO3S and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-fluoro-5-(methoxymethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(methoxymethylsulfonyl)aniline
PubChem CID81183461
Molecular FormulaC8H10FNO3S
Molecular Weight219.24 g/mol
Exact Mass219.04
IUPAC Name3-fluoro-5-(methoxymethylsulfonyl)aniline
SMILESCOCS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C8H10FNO3S/c1-13-5-14(11,12)8-3-6(9)2-7(10)4-8/h2-4H,5,10H2,1H3
InChIKeyBFWYQPWWACFLDW-UHFFFAOYSA-N
XLogP0.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(methoxymethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-5-(methoxymethylsulfonyl)aniline (CID 81183461) is 3-fluoro-5-(methoxymethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-5-(methoxymethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-5-(methoxymethylsulfonyl)aniline is COCS(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(methoxymethylsulfonyl)aniline?
The InChIKey is BFWYQPWWACFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO3S/c1-13-5-14(11,12)8-3-6(9)2-7(10)4-8/h2-4H,5,10H2,1H3.
What are the key properties of 3-fluoro-5-(methoxymethylsulfonyl)aniline?
3-fluoro-5-(methoxymethylsulfonyl)aniline has a molecular weight of 219.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(methoxymethylsulfonyl)aniline is sourced from PubChem (CID 81183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).