sodium 4-sulfophthalic acid

C8H6NaO7S+ — CID 19091923

IUPACsodium 4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.Na/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);/q;+1
InChIKeySKFJOGJJIJEGMQ-UHFFFAOYSA-N
MW269.19 g/mol
LogP-2.67
Rot. Bonds3

About sodium 4-sulfophthalic acid

sodium 4-sulfophthalic acid (PubChem CID 19091923) has the molecular formula C8H6NaO7S+ and a molecular weight of 269.19 g/mol. Its IUPAC name is sodium 4-sulfophthalic acid.

Molecular Properties

Compound Namesodium 4-sulfophthalic acid
PubChem CID19091923
Molecular FormulaC8H6NaO7S+
Molecular Weight269.19 g/mol
Exact Mass268.97
IUPAC Namesodium 4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.Na/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);/q;+1
InChIKeySKFJOGJJIJEGMQ-UHFFFAOYSA-N
XLogP-2.67
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 sodium 4-sulfophthalic acid?
The IUPAC name of sodium 4-sulfophthalic acid (CID 19091923) is sodium 4-sulfophthalic acid.
What is the SMILES notation for sodium 4-sulfophthalic acid?
The canonical SMILES for sodium 4-sulfophthalic acid is O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+].
What is the InChIKey of sodium 4-sulfophthalic acid?
The InChIKey is SKFJOGJJIJEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.Na/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);/q;+1.
What are the key properties of sodium 4-sulfophthalic acid?
sodium 4-sulfophthalic acid has a molecular weight of 269.19 g/mol, XLogP of -2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-sulfophthalic acid is sourced from PubChem (CID 19091923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).