disodium;6-borononaphthalene-1,3-disulfonate

C10H7BNa2O8S2 — CID 25229311

IUPACdisodium;6-borononaphthalene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(B(O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C10H9BO8S2.2Na/c12-11(13)7-1-2-9-6(3-7)4-8(20(14,15)16)5-10(9)21(17,18)19;;/h1-5,12-13H,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyOAUZMQHLSNPUSE-UHFFFAOYSA-L
MW376.08 g/mol
LogP-7.66
Rot. Bonds3

About disodium;6-borononaphthalene-1,3-disulfonate

disodium;6-borononaphthalene-1,3-disulfonate (PubChem CID 25229311) has the molecular formula C10H7BNa2O8S2 and a molecular weight of 376.08 g/mol. Its IUPAC name is disodium;6-borononaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;6-borononaphthalene-1,3-disulfonate
PubChem CID25229311
Molecular FormulaC10H7BNa2O8S2
Molecular Weight376.08 g/mol
Exact Mass375.95
IUPAC Namedisodium;6-borononaphthalene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(B(O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C10H9BO8S2.2Na/c12-11(13)7-1-2-9-6(3-7)4-8(20(14,15)16)5-10(9)21(17,18)19;;/h1-5,12-13H,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyOAUZMQHLSNPUSE-UHFFFAOYSA-L
XLogP-7.66
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.08
LogP ≤ 5-7.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;6-borononaphthalene-1,3-disulfonate?
The IUPAC name of disodium;6-borononaphthalene-1,3-disulfonate (CID 25229311) is disodium;6-borononaphthalene-1,3-disulfonate.
What is the SMILES notation for disodium;6-borononaphthalene-1,3-disulfonate?
The canonical SMILES for disodium;6-borononaphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(B(O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;6-borononaphthalene-1,3-disulfonate?
The InChIKey is OAUZMQHLSNPUSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9BO8S2.2Na/c12-11(13)7-1-2-9-6(3-7)4-8(20(14,15)16)5-10(9)21(17,18)19;;/h1-5,12-13H,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;6-borononaphthalene-1,3-disulfonate?
disodium;6-borononaphthalene-1,3-disulfonate has a molecular weight of 376.08 g/mol, XLogP of -7.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-borononaphthalene-1,3-disulfonate is sourced from PubChem (CID 25229311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).