3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline

C13H11FN2O4S — CID 81184842

IUPAC3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11FN2O4S/c14-11-7-10(15)5-6-13(11)21(19,20)8-9-3-1-2-4-12(9)16(17)18/h1-7H,8,15H2
InChIKeyGXFQTWKXRLCRKT-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.29
Rot. Bonds4

About 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline

3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline (PubChem CID 81184842) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
PubChem CID81184842
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11FN2O4S/c14-11-7-10(15)5-6-13(11)21(19,20)8-9-3-1-2-4-12(9)16(17)18/h1-7H,8,15H2
InChIKeyGXFQTWKXRLCRKT-UHFFFAOYSA-N
XLogP2.29
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
2-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzamide
CID 81185011
3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
CID 81193163
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
4-amino-2-fluoro-N-[(2-nitrophenyl)methyl]benzamide
CID 107794442
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
CID 87211863
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline?
The IUPAC name of 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline (CID 81184842) is 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline is Nc1ccc(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline?
The InChIKey is GXFQTWKXRLCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-11-7-10(15)5-6-13(11)21(19,20)8-9-3-1-2-4-12(9)16(17)18/h1-7H,8,15H2.
What are the key properties of 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline?
3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline has a molecular weight of 310.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81184842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).