trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate

C12H5Na3O7S — CID 23355936

IUPACtrisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
SMILESO=C([O-])c1cc(S(=O)(=O)[O-])c2cc(C(=O)[O-])ccc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H8O7S.3Na/c13-11(14)7-2-1-6-3-8(12(15)16)5-10(9(6)4-7)20(17,18)19;;;/h1-5H,(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1/p-3
InChIKeyRMEFYYHEKBLVCO-UHFFFAOYSA-K
MW362.20 g/mol
LogP-10.52
Rot. Bonds3

About trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate

trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate (PubChem CID 23355936) has the molecular formula C12H5Na3O7S and a molecular weight of 362.20 g/mol. Its IUPAC name is trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Nametrisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
PubChem CID23355936
Molecular FormulaC12H5Na3O7S
Molecular Weight362.20 g/mol
Exact Mass361.94
IUPAC Nametrisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
SMILESO=C([O-])c1cc(S(=O)(=O)[O-])c2cc(C(=O)[O-])ccc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H8O7S.3Na/c13-11(14)7-2-1-6-3-8(12(15)16)5-10(9(6)4-7)20(17,18)19;;;/h1-5H,(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1/p-3
InChIKeyRMEFYYHEKBLVCO-UHFFFAOYSA-K
XLogP-10.52
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 5-10.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
CID 160589636
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
anthracene-2,6-dicarboxylate
CID 86309851
potassium naphthalene-2-carboxylate
CID 23664129
anthracene-2-carboxylate
CID 11160355
mercury(2+);bis(naphthalene-2-carboxylate)
CID 22604304
disodium;anthracene-1,5-disulfonate
CID 87786614
bis(naphthalene-2-carboxylate);nickel(2+)
CID 14647680
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
magnesium 4-sulfonatobenzoate
CID 162314428

Frequently Asked Questions

What is the IUPAC name of trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate?
The IUPAC name of trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate (CID 23355936) is trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate.
What is the SMILES notation for trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate?
The canonical SMILES for trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate is O=C([O-])c1cc(S(=O)(=O)[O-])c2cc(C(=O)[O-])ccc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate?
The InChIKey is RMEFYYHEKBLVCO-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H8O7S.3Na/c13-11(14)7-2-1-6-3-8(12(15)16)5-10(9(6)4-7)20(17,18)19;;;/h1-5H,(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate?
trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate has a molecular weight of 362.20 g/mol, XLogP of -10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate is sourced from PubChem (CID 23355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).