2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid

C12H14N2O12S4 — CID 88725351

IUPAC2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/2C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h2*1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKeySKJDSLHNNVBMRO-UHFFFAOYSA-N
MW506.51 g/mol
LogP-0.48
Rot. Bonds4

About 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid

2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid (PubChem CID 88725351) has the molecular formula C12H14N2O12S4 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
PubChem CID88725351
Molecular FormulaC12H14N2O12S4
Molecular Weight506.51 g/mol
Exact Mass505.94
IUPAC Name2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/2C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h2*1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKeySKJDSLHNNVBMRO-UHFFFAOYSA-N
XLogP-0.48
TPSA269.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
2-amino-5-iodobenzenesulfonic acid
CID 11087848
4-amino-3-bromobenzenesulfonic acid
CID 18398323
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
3-amino-4-(2-phosphonoethylsulfonyl)benzenesulfonic acid
CID 19834395
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid?
The IUPAC name of 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid (CID 88725351) is 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid.
What is the SMILES notation for 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid?
The canonical SMILES for 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid is Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid?
The InChIKey is SKJDSLHNNVBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h2*1-3H,7H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid?
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid has a molecular weight of 506.51 g/mol, XLogP of -0.48, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid is sourced from PubChem (CID 88725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).