3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline

C11H10FNO2S2 — CID 81184049

IUPAC3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2cccs2)c1
InChIInChI=1S/C11H10FNO2S2/c12-8-4-9(13)6-11(5-8)17(14,15)7-10-2-1-3-16-10/h1-6H,7,13H2
InChIKeyNPTBFFNHFWKUMT-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.44
Rot. Bonds3

About 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline

3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline (PubChem CID 81184049) has the molecular formula C11H10FNO2S2 and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
PubChem CID81184049
Molecular FormulaC11H10FNO2S2
Molecular Weight271.34 g/mol
Exact Mass271.01
IUPAC Name3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2cccs2)c1
InChIInChI=1S/C11H10FNO2S2/c12-8-4-9(13)6-11(5-8)17(14,15)7-10-2-1-3-16-10/h1-6H,7,13H2
InChIKeyNPTBFFNHFWKUMT-UHFFFAOYSA-N
XLogP2.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.44
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-(thiophen-2-ylmethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline (CID 81184049) is 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline is Nc1cc(F)cc(S(=O)(=O)Cc2cccs2)c1.
What is the InChIKey of 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline?
The InChIKey is NPTBFFNHFWKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S2/c12-8-4-9(13)6-11(5-8)17(14,15)7-10-2-1-3-16-10/h1-6H,7,13H2.
What are the key properties of 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline?
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline has a molecular weight of 271.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81184049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).