4-aminobenzenesulfonic acid;2-aminoterephthalic acid

C14H14N2O7S — CID 175797822

IUPAC4-aminobenzenesulfonic acid;2-aminoterephthalic acid
SMILESNc1cc(C(=O)O)ccc1C(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H7NO4.C6H7NO3S/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7H2,(H,8,9,10)
InChIKeyLGWGALQYCSJZKT-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.18
Rot. Bonds3

About 4-aminobenzenesulfonic acid;2-aminoterephthalic acid

4-aminobenzenesulfonic acid;2-aminoterephthalic acid (PubChem CID 175797822) has the molecular formula C14H14N2O7S and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;2-aminoterephthalic acid.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;2-aminoterephthalic acid
PubChem CID175797822
Molecular FormulaC14H14N2O7S
Molecular Weight354.34 g/mol
Exact Mass354.05
IUPAC Name4-aminobenzenesulfonic acid;2-aminoterephthalic acid
SMILESNc1cc(C(=O)O)ccc1C(=O)O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H7NO4.C6H7NO3S/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7H2,(H,8,9,10)
InChIKeyLGWGALQYCSJZKT-UHFFFAOYSA-N
XLogP1.18
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(2-aminoterephthalic acid);iron
CID 146020005
4-aminobenzenesulfonic acid;copper
CID 174792931
4-aminobenzenesulfonic acid;aniline
CID 163532590
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-amino-4-ethanethioylbenzoic acid
CID 174647999
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
4-aminobenzenesulfonic acid;hydroxy(oxo)titanium
CID 88812544
3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
CID 143084208
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
2-amino-4-propanoylbenzoic acid
CID 119001727

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;2-aminoterephthalic acid?
The IUPAC name of 4-aminobenzenesulfonic acid;2-aminoterephthalic acid (CID 175797822) is 4-aminobenzenesulfonic acid;2-aminoterephthalic acid.
What is the SMILES notation for 4-aminobenzenesulfonic acid;2-aminoterephthalic acid?
The canonical SMILES for 4-aminobenzenesulfonic acid;2-aminoterephthalic acid is Nc1cc(C(=O)O)ccc1C(=O)O.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;2-aminoterephthalic acid?
The InChIKey is LGWGALQYCSJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.C6H7NO3S/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;2-aminoterephthalic acid?
4-aminobenzenesulfonic acid;2-aminoterephthalic acid has a molecular weight of 354.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;2-aminoterephthalic acid is sourced from PubChem (CID 175797822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).