3-sulfophthalic acid;4-sulfophthalic acid

C16H12O14S2 — CID 87531237

IUPAC3-sulfophthalic acid;4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=C(O)c1cccc(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/2C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h2*1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyISOSYBHILXMOGL-UHFFFAOYSA-N
MW492.39 g/mol
LogP0.66
Rot. Bonds6

About 3-sulfophthalic acid;4-sulfophthalic acid

3-sulfophthalic acid;4-sulfophthalic acid (PubChem CID 87531237) has the molecular formula C16H12O14S2 and a molecular weight of 492.39 g/mol. Its IUPAC name is 3-sulfophthalic acid;4-sulfophthalic acid.

Molecular Properties

Compound Name3-sulfophthalic acid;4-sulfophthalic acid
PubChem CID87531237
Molecular FormulaC16H12O14S2
Molecular Weight492.39 g/mol
Exact Mass491.97
IUPAC Name3-sulfophthalic acid;4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=C(O)c1cccc(S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/2C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h2*1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyISOSYBHILXMOGL-UHFFFAOYSA-N
XLogP0.66
TPSA257.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-sulfophthalic acid;trihydrochloride
CID 173375578
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
3-(2-sulfophenyl)phthalic acid
CID 18004376
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
benzenesulfonic acid;phthalic acid
CID 175224750
3-bromo-4-sulfophthalic acid
CID 151393529
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
CID 22352749

Frequently Asked Questions

What is the IUPAC name of 3-sulfophthalic acid;4-sulfophthalic acid?
The IUPAC name of 3-sulfophthalic acid;4-sulfophthalic acid (CID 87531237) is 3-sulfophthalic acid;4-sulfophthalic acid.
What is the SMILES notation for 3-sulfophthalic acid;4-sulfophthalic acid?
The canonical SMILES for 3-sulfophthalic acid;4-sulfophthalic acid is O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=C(O)c1cccc(S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 3-sulfophthalic acid;4-sulfophthalic acid?
The InChIKey is ISOSYBHILXMOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h2*1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 3-sulfophthalic acid;4-sulfophthalic acid?
3-sulfophthalic acid;4-sulfophthalic acid has a molecular weight of 492.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfophthalic acid;4-sulfophthalic acid is sourced from PubChem (CID 87531237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).