4-sulfophthalic acid;trihydrochloride

C8H9Cl3O7S — CID 173375578

IUPAC4-sulfophthalic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S.3ClH/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);3*1H
InChIKeyCZCGCWXMTWVRIY-UHFFFAOYSA-N
MW355.58 g/mol
LogP1.60
Rot. Bonds3

About 4-sulfophthalic acid;trihydrochloride

4-sulfophthalic acid;trihydrochloride (PubChem CID 173375578) has the molecular formula C8H9Cl3O7S and a molecular weight of 355.58 g/mol. Its IUPAC name is 4-sulfophthalic acid;trihydrochloride.

Molecular Properties

Compound Name4-sulfophthalic acid;trihydrochloride
PubChem CID173375578
Molecular FormulaC8H9Cl3O7S
Molecular Weight355.58 g/mol
Exact Mass353.91
IUPAC Name4-sulfophthalic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S.3ClH/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);3*1H
InChIKeyCZCGCWXMTWVRIY-UHFFFAOYSA-N
XLogP1.60
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 51.60
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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Related Compounds

sodium 2-carboxy-5-sulfobenzoate
CID 23686671
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
4-aminooxysulfonylphthalic acid
CID 118601515
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
2-(dimethylamino)-5-sulfobenzoic acid
CID 23569701
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045

Frequently Asked Questions

What is the IUPAC name of 4-sulfophthalic acid;trihydrochloride?
The IUPAC name of 4-sulfophthalic acid;trihydrochloride (CID 173375578) is 4-sulfophthalic acid;trihydrochloride.
What is the SMILES notation for 4-sulfophthalic acid;trihydrochloride?
The canonical SMILES for 4-sulfophthalic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 4-sulfophthalic acid;trihydrochloride?
The InChIKey is CZCGCWXMTWVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.3ClH/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);3*1H.
What are the key properties of 4-sulfophthalic acid;trihydrochloride?
4-sulfophthalic acid;trihydrochloride has a molecular weight of 355.58 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfophthalic acid;trihydrochloride is sourced from PubChem (CID 173375578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).