azane;4-sulfophthalic acid

C8H9NO7S — CID 14122560

IUPACazane;4-sulfophthalic acid
SMILESN.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S.H3N/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H3
InChIKeyKOLYQQQBGYNKNZ-UHFFFAOYSA-N
MW263.23 g/mol
LogP0.49
Rot. Bonds3

About azane;4-sulfophthalic acid

azane;4-sulfophthalic acid (PubChem CID 14122560) has the molecular formula C8H9NO7S and a molecular weight of 263.23 g/mol. Its IUPAC name is azane;4-sulfophthalic acid.

Molecular Properties

Compound Nameazane;4-sulfophthalic acid
PubChem CID14122560
Molecular FormulaC8H9NO7S
Molecular Weight263.23 g/mol
Exact Mass263.01
IUPAC Nameazane;4-sulfophthalic acid
SMILESN.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S.H3N/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H3
InChIKeyKOLYQQQBGYNKNZ-UHFFFAOYSA-N
XLogP0.49
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;4-sulfophthalic acid?
The IUPAC name of azane;4-sulfophthalic acid (CID 14122560) is azane;4-sulfophthalic acid.
What is the SMILES notation for azane;4-sulfophthalic acid?
The canonical SMILES for azane;4-sulfophthalic acid is N.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of azane;4-sulfophthalic acid?
The InChIKey is KOLYQQQBGYNKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.H3N/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H3.
What are the key properties of azane;4-sulfophthalic acid?
azane;4-sulfophthalic acid has a molecular weight of 263.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-sulfophthalic acid is sourced from PubChem (CID 14122560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).