3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid

C8H12NO8PS2 — CID 19834395

IUPAC3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)CCP(=O)(O)O
InChIInChI=1S/C8H12NO8PS2/c9-7-5-6(20(15,16)17)1-2-8(7)19(13,14)4-3-18(10,11)12/h1-2,5H,3-4,9H2,(H2,10,11,12)(H,15,16,17)
InChIKeyWZOZXRODAYCQNU-UHFFFAOYSA-N
MW345.29 g/mol
LogP-0.53
Rot. Bonds5

About 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid

3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid (PubChem CID 19834395) has the molecular formula C8H12NO8PS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
PubChem CID19834395
Molecular FormulaC8H12NO8PS2
Molecular Weight345.29 g/mol
Exact Mass344.97
IUPAC Name3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)CCP(=O)(O)O
InChIInChI=1S/C8H12NO8PS2/c9-7-5-6(20(15,16)17)1-2-8(7)19(13,14)4-3-18(10,11)12/h1-2,5H,3-4,9H2,(H2,10,11,12)(H,15,16,17)
InChIKeyWZOZXRODAYCQNU-UHFFFAOYSA-N
XLogP-0.53
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-aminonaphthalen-2-yl)sulfonylethylphosphonic acid
CID 21424589
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
4-(2-aminophenyl)sulfonylbutylphosphonic acid
CID 19044113
2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline
CID 67701425
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
2-amino-4-phosphonobenzenesulfonic acid
CID 20723683
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484
4-amino-3-bromobenzenesulfonic acid
CID 18398323

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid (CID 19834395) is 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid is Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)CCP(=O)(O)O.
What is the InChIKey of 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid?
The InChIKey is WZOZXRODAYCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO8PS2/c9-7-5-6(20(15,16)17)1-2-8(7)19(13,14)4-3-18(10,11)12/h1-2,5H,3-4,9H2,(H2,10,11,12)(H,15,16,17).
What are the key properties of 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid?
3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid has a molecular weight of 345.29 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 19834395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).