trisodium;2,5-disulfonatobenzoate

C7H3Na3O8S2 — CID 45357667

IUPACtrisodium;2,5-disulfonatobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H6O8S2.3Na/c8-7(9)5-3-4(16(10,11)12)1-2-6(5)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyULUUOKVLBKDTNE-UHFFFAOYSA-K
MW348.20 g/mol
LogP-11.13
Rot. Bonds3

About trisodium;2,5-disulfonatobenzoate

trisodium;2,5-disulfonatobenzoate (PubChem CID 45357667) has the molecular formula C7H3Na3O8S2 and a molecular weight of 348.20 g/mol. Its IUPAC name is trisodium;2,5-disulfonatobenzoate.

Molecular Properties

Compound Nametrisodium;2,5-disulfonatobenzoate
PubChem CID45357667
Molecular FormulaC7H3Na3O8S2
Molecular Weight348.20 g/mol
Exact Mass347.90
IUPAC Nametrisodium;2,5-disulfonatobenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H6O8S2.3Na/c8-7(9)5-3-4(16(10,11)12)1-2-6(5)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyULUUOKVLBKDTNE-UHFFFAOYSA-K
XLogP-11.13
TPSA154.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 5-11.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trisodium;4-sulfonatophthalate
CID 169446663
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
2-acetamido-4-sulfonatobenzoate
CID 7038920
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
CID 163914279
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
magnesium 4-sulfonatobenzoate
CID 162314428
dipotassium;4-sulfonatobenzoate
CID 112758441
triazanium;3-sulfonatophthalate
CID 172692318
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358

Frequently Asked Questions

What is the IUPAC name of trisodium;2,5-disulfonatobenzoate?
The IUPAC name of trisodium;2,5-disulfonatobenzoate (CID 45357667) is trisodium;2,5-disulfonatobenzoate.
What is the SMILES notation for trisodium;2,5-disulfonatobenzoate?
The canonical SMILES for trisodium;2,5-disulfonatobenzoate is O=C([O-])c1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,5-disulfonatobenzoate?
The InChIKey is ULUUOKVLBKDTNE-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H6O8S2.3Na/c8-7(9)5-3-4(16(10,11)12)1-2-6(5)17(13,14)15;;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3.
What are the key properties of trisodium;2,5-disulfonatobenzoate?
trisodium;2,5-disulfonatobenzoate has a molecular weight of 348.20 g/mol, XLogP of -11.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,5-disulfonatobenzoate is sourced from PubChem (CID 45357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).