disodium bis(2-sulfonaphthalene-1-carboxylate)

C22H14Na2O10S2 — CID 162184312

IUPACdisodium bis(2-sulfonaphthalene-1-carboxylate)
SMILESO=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.O=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.[Na+].[Na+]
InChIInChI=1S/2C11H8O5S.2Na/c2*12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17(14,15)16;;/h2*1-6H,(H,12,13)(H,14,15,16);;/q;;2*+1/p-2
InChIKeyCUXJHRFMEIPFRK-UHFFFAOYSA-L
MW548.46 g/mol
LogP-5.09
Rot. Bonds4

About disodium bis(2-sulfonaphthalene-1-carboxylate)

disodium bis(2-sulfonaphthalene-1-carboxylate) (PubChem CID 162184312) has the molecular formula C22H14Na2O10S2 and a molecular weight of 548.46 g/mol. Its IUPAC name is disodium bis(2-sulfonaphthalene-1-carboxylate).

Molecular Properties

Compound Namedisodium bis(2-sulfonaphthalene-1-carboxylate)
PubChem CID162184312
Molecular FormulaC22H14Na2O10S2
Molecular Weight548.46 g/mol
Exact Mass547.98
IUPAC Namedisodium bis(2-sulfonaphthalene-1-carboxylate)
SMILESO=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.O=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.[Na+].[Na+]
InChIInChI=1S/2C11H8O5S.2Na/c2*12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17(14,15)16;;/h2*1-6H,(H,12,13)(H,14,15,16);;/q;;2*+1/p-2
InChIKeyCUXJHRFMEIPFRK-UHFFFAOYSA-L
XLogP-5.09
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 5-5.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-chloronaphthalene-2-sulfonic acid
CID 14389107
bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
CID 67068173
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
CID 174988448
naphthalene-1-sulfonic acid
CID 158712346
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
CID 175114374
CID 175114374
azane;1-formylnaphthalene-2-sulfonic acid
CID 173322674
2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid
CID 175565769
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-sulfonaphthalene-1-carboxylate)?
The IUPAC name of disodium bis(2-sulfonaphthalene-1-carboxylate) (CID 162184312) is disodium bis(2-sulfonaphthalene-1-carboxylate).
What is the SMILES notation for disodium bis(2-sulfonaphthalene-1-carboxylate)?
The canonical SMILES for disodium bis(2-sulfonaphthalene-1-carboxylate) is O=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.O=C([O-])c1c(S(=O)(=O)O)ccc2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium bis(2-sulfonaphthalene-1-carboxylate)?
The InChIKey is CUXJHRFMEIPFRK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8O5S.2Na/c2*12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17(14,15)16;;/h2*1-6H,(H,12,13)(H,14,15,16);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-sulfonaphthalene-1-carboxylate)?
disodium bis(2-sulfonaphthalene-1-carboxylate) has a molecular weight of 548.46 g/mol, XLogP of -5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-sulfonaphthalene-1-carboxylate) is sourced from PubChem (CID 162184312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).