triazanium;3-sulfonatophthalate

C8H15N3O7S — CID 172692318

IUPACtriazanium;3-sulfonatophthalate
SMILESO=C([O-])c1cccc(S(=O)(=O)[O-])c1C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C8H6O7S.3H3N/c9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1H3
InChIKeyBVOUMUVQTQBANL-UHFFFAOYSA-N
MW297.29 g/mol
LogP-1.55
Rot. Bonds3

About triazanium;3-sulfonatophthalate

triazanium;3-sulfonatophthalate (PubChem CID 172692318) has the molecular formula C8H15N3O7S and a molecular weight of 297.29 g/mol. Its IUPAC name is triazanium;3-sulfonatophthalate.

Molecular Properties

Compound Nametriazanium;3-sulfonatophthalate
PubChem CID172692318
Molecular FormulaC8H15N3O7S
Molecular Weight297.29 g/mol
Exact Mass297.06
IUPAC Nametriazanium;3-sulfonatophthalate
SMILESO=C([O-])c1cccc(S(=O)(=O)[O-])c1C(=O)[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C8H6O7S.3H3N/c9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1H3
InChIKeyBVOUMUVQTQBANL-UHFFFAOYSA-N
XLogP-1.55
TPSA246.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
2-methyl-6-sulfonatobenzoate
CID 20760991
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
disilver;phthalate
CID 21449237
magnesium bis(2-sulfobenzoate)
CID 141193251
dilithium;3-phenylphthalate
CID 130387255
tetrapotassium;3-(2,3-dicarboxylatoanilino)phthalate
CID 160940580
sodium 2,3-dicarboxybenzoate
CID 166682302
trisodium;2,5-disulfonatobenzoate
CID 45357667

Frequently Asked Questions

What is the IUPAC name of triazanium;3-sulfonatophthalate?
The IUPAC name of triazanium;3-sulfonatophthalate (CID 172692318) is triazanium;3-sulfonatophthalate.
What is the SMILES notation for triazanium;3-sulfonatophthalate?
The canonical SMILES for triazanium;3-sulfonatophthalate is O=C([O-])c1cccc(S(=O)(=O)[O-])c1C(=O)[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;3-sulfonatophthalate?
The InChIKey is BVOUMUVQTQBANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.3H3N/c9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1H3.
What are the key properties of triazanium;3-sulfonatophthalate?
triazanium;3-sulfonatophthalate has a molecular weight of 297.29 g/mol, XLogP of -1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;3-sulfonatophthalate is sourced from PubChem (CID 172692318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).