2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline

C16H21N2O7PS2 — CID 67701425

IUPAC2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline
SMILESC=CS(=O)(=O)c1cccc(N)c1.Nc1ccc(S(=O)(=O)CCP(=O)(O)O)cc1
InChIInChI=1S/C8H12NO5PS.C8H9NO2S/c9-7-1-3-8(4-2-7)16(13,14)6-5-15(10,11)12;1-2-12(10,11)8-5-3-4-7(9)6-8/h1-4H,5-6,9H2,(H2,10,11,12);2-6H,1,9H2
InChIKeyRPXQVPBQAQVLIW-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.41
Rot. Bonds6

About 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline

2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline (PubChem CID 67701425) has the molecular formula C16H21N2O7PS2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline
PubChem CID67701425
Molecular FormulaC16H21N2O7PS2
Molecular Weight448.46 g/mol
Exact Mass448.05
IUPAC Name2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline
SMILESC=CS(=O)(=O)c1cccc(N)c1.Nc1ccc(S(=O)(=O)CCP(=O)(O)O)cc1
InChIInChI=1S/C8H12NO5PS.C8H9NO2S/c9-7-1-3-8(4-2-7)16(13,14)6-5-15(10,11)12;1-2-12(10,11)8-5-3-4-7(9)6-8/h1-4H,5-6,9H2,(H2,10,11,12);2-6H,1,9H2
InChIKeyRPXQVPBQAQVLIW-UHFFFAOYSA-N
XLogP1.41
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid
CID 21424589
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
CID 87661965
3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
CID 19834395
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-(3-aminophenyl)sulfonylpropanamide
CID 81180746
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203
3-(3-aminophenyl)sulfonyl-N-methylpropanamide
CID 81180826
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
CID 147476168
3-(3-methylsulfonylpropylsulfonyl)aniline
CID 81181376
2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
CID 70631710
1-ethenylsulfonyl-3-(4-ethenylsulfonylphenyl)benzene
CID 57241230

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline?
The IUPAC name of 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline (CID 67701425) is 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline.
What is the SMILES notation for 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline?
The canonical SMILES for 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline is C=CS(=O)(=O)c1cccc(N)c1.Nc1ccc(S(=O)(=O)CCP(=O)(O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline?
The InChIKey is RPXQVPBQAQVLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO5PS.C8H9NO2S/c9-7-1-3-8(4-2-7)16(13,14)6-5-15(10,11)12;1-2-12(10,11)8-5-3-4-7(9)6-8/h1-4H,5-6,9H2,(H2,10,11,12);2-6H,1,9H2.
What are the key properties of 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline?
2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline has a molecular weight of 448.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline is sourced from PubChem (CID 67701425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).