trisodium;4-sulfonatophthalate

C8H3Na3O7S — CID 169446663

IUPACtrisodium;4-sulfonatophthalate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H6O7S.3Na/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;3*+1/p-3
InChIKeyIWFDIIDATFUMQH-UHFFFAOYSA-K
MW312.14 g/mol
LogP-11.67
Rot. Bonds3

About trisodium;4-sulfonatophthalate

trisodium;4-sulfonatophthalate (PubChem CID 169446663) has the molecular formula C8H3Na3O7S and a molecular weight of 312.14 g/mol. Its IUPAC name is trisodium;4-sulfonatophthalate.

Molecular Properties

Compound Nametrisodium;4-sulfonatophthalate
PubChem CID169446663
Molecular FormulaC8H3Na3O7S
Molecular Weight312.14 g/mol
Exact Mass311.93
IUPAC Nametrisodium;4-sulfonatophthalate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H6O7S.3Na/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;3*+1/p-3
InChIKeyIWFDIIDATFUMQH-UHFFFAOYSA-K
XLogP-11.67
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 5-11.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2,5-disulfonatobenzoate
CID 45357667
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
2-acetamido-4-sulfonatobenzoate
CID 7038920
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
sodium 2,4,5-tricarboxybenzoate
CID 100958061
4-fluorophthalate
CID 36688510
dipotassium;4-sulfonatobenzoate
CID 112758441
magnesium 4-sulfonatobenzoate
CID 162314428
disilver;phthalate
CID 21449237
disodium;4-phenylphthalate
CID 134868344
benzene;benzene-1,2,4-tricarboxylate
CID 19097982

Frequently Asked Questions

What is the IUPAC name of trisodium;4-sulfonatophthalate?
The IUPAC name of trisodium;4-sulfonatophthalate (CID 169446663) is trisodium;4-sulfonatophthalate.
What is the SMILES notation for trisodium;4-sulfonatophthalate?
The canonical SMILES for trisodium;4-sulfonatophthalate is O=C([O-])c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-sulfonatophthalate?
The InChIKey is IWFDIIDATFUMQH-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H6O7S.3Na/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;3*+1/p-3.
What are the key properties of trisodium;4-sulfonatophthalate?
trisodium;4-sulfonatophthalate has a molecular weight of 312.14 g/mol, XLogP of -11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-sulfonatophthalate is sourced from PubChem (CID 169446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).