3-(2-fluoropropylsulfonyl)aniline

C9H12FNO2S — CID 84682679

IUPAC3-(2-fluoropropylsulfonyl)aniline
SMILESCC(F)CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C9H12FNO2S/c1-7(10)6-14(12,13)9-4-2-3-8(11)5-9/h2-5,7H,6,11H2,1H3
InChIKeyCITNPJRRYZNULM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.40
Rot. Bonds3

About 3-(2-fluoropropylsulfonyl)aniline

3-(2-fluoropropylsulfonyl)aniline (PubChem CID 84682679) has the molecular formula C9H12FNO2S and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2-fluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name3-(2-fluoropropylsulfonyl)aniline
PubChem CID84682679
Molecular FormulaC9H12FNO2S
Molecular Weight217.27 g/mol
Exact Mass217.06
IUPAC Name3-(2-fluoropropylsulfonyl)aniline
SMILESCC(F)CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C9H12FNO2S/c1-7(10)6-14(12,13)9-4-2-3-8(11)5-9/h2-5,7H,6,11H2,1H3
InChIKeyCITNPJRRYZNULM-UHFFFAOYSA-N
XLogP1.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.40
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 3-(2-fluoropropylsulfonyl)aniline?
The IUPAC name of 3-(2-fluoropropylsulfonyl)aniline (CID 84682679) is 3-(2-fluoropropylsulfonyl)aniline.
What is the SMILES notation for 3-(2-fluoropropylsulfonyl)aniline?
The canonical SMILES for 3-(2-fluoropropylsulfonyl)aniline is CC(F)CS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-(2-fluoropropylsulfonyl)aniline?
The InChIKey is CITNPJRRYZNULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-7(10)6-14(12,13)9-4-2-3-8(11)5-9/h2-5,7H,6,11H2,1H3.
What are the key properties of 3-(2-fluoropropylsulfonyl)aniline?
3-(2-fluoropropylsulfonyl)aniline has a molecular weight of 217.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropylsulfonyl)aniline is sourced from PubChem (CID 84682679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).