3-fluoro-2-propan-2-ylsulfonylaniline

C9H12FNO2S — CID 130526460

IUPAC3-fluoro-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1c(N)cccc1F
InChIInChI=1S/C9H12FNO2S/c1-6(2)14(12,13)9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKeyHGROXUPBSVGDEX-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.59
Rot. Bonds2

About 3-fluoro-2-propan-2-ylsulfonylaniline

3-fluoro-2-propan-2-ylsulfonylaniline (PubChem CID 130526460) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-fluoro-2-propan-2-ylsulfonylaniline.

Molecular Properties

Compound Name3-fluoro-2-propan-2-ylsulfonylaniline
PubChem CID130526460
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name3-fluoro-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1c(N)cccc1F
InChIInChI=1S/C9H12FNO2S/c1-6(2)14(12,13)9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKeyHGROXUPBSVGDEX-UHFFFAOYSA-N
XLogP1.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.59
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

Benzenamine, 2-(phenylsulfonyl)-
CID 77956
4-(Methylsulfonyl)aniline
CID 79617
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-Difluoromethanesulfonylaniline
CID 710593
4-(Ethylsulfonyl)benzenamine
CID 22795
2-Methanesulfonylaniline
CID 244659
N-(2-fluorophenyl)ethane-1-sulfonamide
CID 4693938
2-Aminobenzenesulfonyl fluoride
CID 97630
3-(Methylsulphonyl)aniline
CID 428029
4-fluoro-N-[3-(methylthio)phenyl]benzenesulfonamide
CID 895817
Benzenamine, 2,2'-sulfonylbis-
CID 148620

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-propan-2-ylsulfonylaniline?
The IUPAC name of 3-fluoro-2-propan-2-ylsulfonylaniline (CID 130526460) is 3-fluoro-2-propan-2-ylsulfonylaniline.
What is the SMILES notation for 3-fluoro-2-propan-2-ylsulfonylaniline?
The canonical SMILES for 3-fluoro-2-propan-2-ylsulfonylaniline is CC(C)S(=O)(=O)c1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-propan-2-ylsulfonylaniline?
The InChIKey is HGROXUPBSVGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-6(2)14(12,13)9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3.
What are the key properties of 3-fluoro-2-propan-2-ylsulfonylaniline?
3-fluoro-2-propan-2-ylsulfonylaniline has a molecular weight of 217.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-propan-2-ylsulfonylaniline is sourced from PubChem (CID 130526460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).