bis((4-carboxyphenyl)azanium);sulfate

C14H16N2O8S — CID 139059935

IUPACbis((4-carboxyphenyl)azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.H2O4S/c2*8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h2*1-4H,8H2,(H,9,10);(H2,1,2,3,4)
InChIKeySQLDVYUZMCAETQ-UHFFFAOYSA-N
MW372.36 g/mol
LogP-0.82
Rot. Bonds2

About bis((4-carboxyphenyl)azanium);sulfate

bis((4-carboxyphenyl)azanium);sulfate (PubChem CID 139059935) has the molecular formula C14H16N2O8S and a molecular weight of 372.36 g/mol. Its IUPAC name is bis((4-carboxyphenyl)azanium);sulfate.

Molecular Properties

Compound Namebis((4-carboxyphenyl)azanium);sulfate
PubChem CID139059935
Molecular FormulaC14H16N2O8S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Namebis((4-carboxyphenyl)azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.H2O4S/c2*8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h2*1-4H,8H2,(H,9,10);(H2,1,2,3,4)
InChIKeySQLDVYUZMCAETQ-UHFFFAOYSA-N
XLogP-0.82
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate
CID 139065142
lithium 4-carboxybenzenesulfonate
CID 175581947
terephthalic acid
CID 160582437
lithium;copper;hydride;terephthalic acid
CID 175298386
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of bis((4-carboxyphenyl)azanium);sulfate?
The IUPAC name of bis((4-carboxyphenyl)azanium);sulfate (CID 139059935) is bis((4-carboxyphenyl)azanium);sulfate.
What is the SMILES notation for bis((4-carboxyphenyl)azanium);sulfate?
The canonical SMILES for bis((4-carboxyphenyl)azanium);sulfate is O=S(=O)([O-])[O-].[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1.
What is the InChIKey of bis((4-carboxyphenyl)azanium);sulfate?
The InChIKey is SQLDVYUZMCAETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.H2O4S/c2*8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h2*1-4H,8H2,(H,9,10);(H2,1,2,3,4).
What are the key properties of bis((4-carboxyphenyl)azanium);sulfate?
bis((4-carboxyphenyl)azanium);sulfate has a molecular weight of 372.36 g/mol, XLogP of -0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-carboxyphenyl)azanium);sulfate is sourced from PubChem (CID 139059935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).