3-(fluoromethylsulfonyl)aniline

C7H8FNO2S — CID 84719250

IUPAC3-(fluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)CF)c1
InChIInChI=1S/C7H8FNO2S/c8-5-12(10,11)7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyRPQUKWNERGKXMI-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.97
Rot. Bonds2

About 3-(fluoromethylsulfonyl)aniline

3-(fluoromethylsulfonyl)aniline (PubChem CID 84719250) has the molecular formula C7H8FNO2S and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(fluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name3-(fluoromethylsulfonyl)aniline
PubChem CID84719250
Molecular FormulaC7H8FNO2S
Molecular Weight189.21 g/mol
Exact Mass189.03
IUPAC Name3-(fluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)CF)c1
InChIInChI=1S/C7H8FNO2S/c8-5-12(10,11)7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyRPQUKWNERGKXMI-UHFFFAOYSA-N
XLogP0.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dapsone
CID 2955
Benzenesulfonamide, 3-amino-
CID 7377
3-Aminobenzenesulfonic acid
CID 8474
3,3'-Sulphonyldianiline
CID 11741
Benzenesulfonamide, 3-amino-N-phenyl-
CID 66454
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Benzenamine, 3-(methylthio)-
CID 15693
4-(Methylsulfonyl)aniline
CID 79617
4-(Trifluoromethanesulfonyl)benzene-1,2-diamine
CID 2063462
2-Difluoromethanesulfonylaniline
CID 710593
3-(4-Aminophenyl)sulfonylaniline
CID 118627
4-(Ethylsulfonyl)benzenamine
CID 22795

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfonyl)aniline?
The IUPAC name of 3-(fluoromethylsulfonyl)aniline (CID 84719250) is 3-(fluoromethylsulfonyl)aniline.
What is the SMILES notation for 3-(fluoromethylsulfonyl)aniline?
The canonical SMILES for 3-(fluoromethylsulfonyl)aniline is Nc1cccc(S(=O)(=O)CF)c1.
What is the InChIKey of 3-(fluoromethylsulfonyl)aniline?
The InChIKey is RPQUKWNERGKXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S/c8-5-12(10,11)7-3-1-2-6(9)4-7/h1-4H,5,9H2.
What are the key properties of 3-(fluoromethylsulfonyl)aniline?
3-(fluoromethylsulfonyl)aniline has a molecular weight of 189.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfonyl)aniline is sourced from PubChem (CID 84719250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).