2-amino-4-phosphonobenzenesulfonic acid

C6H8NO6PS — CID 20723683

IUPAC2-amino-4-phosphonobenzenesulfonic acid
SMILESNc1cc(P(=O)(O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C6H8NO6PS/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13)
InChIKeyZKAHHUOASUXTHW-UHFFFAOYSA-N
MW253.17 g/mol
LogP-0.68
Rot. Bonds2

About 2-amino-4-phosphonobenzenesulfonic acid

2-amino-4-phosphonobenzenesulfonic acid (PubChem CID 20723683) has the molecular formula C6H8NO6PS and a molecular weight of 253.17 g/mol. Its IUPAC name is 2-amino-4-phosphonobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-phosphonobenzenesulfonic acid
PubChem CID20723683
Molecular FormulaC6H8NO6PS
Molecular Weight253.17 g/mol
Exact Mass252.98
IUPAC Name2-amino-4-phosphonobenzenesulfonic acid
SMILESNc1cc(P(=O)(O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C6H8NO6PS/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13)
InChIKeyZKAHHUOASUXTHW-UHFFFAOYSA-N
XLogP-0.68
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-4-methanehydrazonoylbenzenesulfonic acid
CID 168530964
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
2-amino-4-(aminomethyl)benzenesulfonic acid
CID 18798206
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
CID 19834395
CID 175222790
CID 175222790
2-amino-4-(ethylaminomethyl)benzenesulfonic acid
CID 71408718
2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
CID 88827678
2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
CID 22062468
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
sodium [2-(2-amino-4-phosphonophenyl)-1-hydroxyethyl]-hydroxyphosphinate
CID 87770234

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phosphonobenzenesulfonic acid?
The IUPAC name of 2-amino-4-phosphonobenzenesulfonic acid (CID 20723683) is 2-amino-4-phosphonobenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-phosphonobenzenesulfonic acid?
The canonical SMILES for 2-amino-4-phosphonobenzenesulfonic acid is Nc1cc(P(=O)(O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-phosphonobenzenesulfonic acid?
The InChIKey is ZKAHHUOASUXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO6PS/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13).
What are the key properties of 2-amino-4-phosphonobenzenesulfonic acid?
2-amino-4-phosphonobenzenesulfonic acid has a molecular weight of 253.17 g/mol, XLogP of -0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phosphonobenzenesulfonic acid is sourced from PubChem (CID 20723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).