3,5-disulfobenzoic acid;trihydrochloride

C7H9Cl3O8S2 — CID 173375606

IUPAC3,5-disulfobenzoic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O8S2.3ClH/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);3*1H
InChIKeyWWJWIAMNVJPOEQ-UHFFFAOYSA-N
MW391.63 g/mol
LogP1.14
Rot. Bonds3

About 3,5-disulfobenzoic acid;trihydrochloride

3,5-disulfobenzoic acid;trihydrochloride (PubChem CID 173375606) has the molecular formula C7H9Cl3O8S2 and a molecular weight of 391.63 g/mol. Its IUPAC name is 3,5-disulfobenzoic acid;trihydrochloride.

Molecular Properties

Compound Name3,5-disulfobenzoic acid;trihydrochloride
PubChem CID173375606
Molecular FormulaC7H9Cl3O8S2
Molecular Weight391.63 g/mol
Exact Mass389.88
IUPAC Name3,5-disulfobenzoic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O8S2.3ClH/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);3*1H
InChIKeyWWJWIAMNVJPOEQ-UHFFFAOYSA-N
XLogP1.14
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3-hydroxy-5-sulfobenzoic acid;dihydrate
CID 133109316
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
potassium 3,5-disulfobenzoate
CID 163417377
CID 87378552
CID 87378552
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
CID 87434086
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999

Frequently Asked Questions

What is the IUPAC name of 3,5-disulfobenzoic acid;trihydrochloride?
The IUPAC name of 3,5-disulfobenzoic acid;trihydrochloride (CID 173375606) is 3,5-disulfobenzoic acid;trihydrochloride.
What is the SMILES notation for 3,5-disulfobenzoic acid;trihydrochloride?
The canonical SMILES for 3,5-disulfobenzoic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-disulfobenzoic acid;trihydrochloride?
The InChIKey is WWJWIAMNVJPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O8S2.3ClH/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);3*1H.
What are the key properties of 3,5-disulfobenzoic acid;trihydrochloride?
3,5-disulfobenzoic acid;trihydrochloride has a molecular weight of 391.63 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-disulfobenzoic acid;trihydrochloride is sourced from PubChem (CID 173375606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).