disodium;5-sulfonatonaphthalene-1-carboxylate

C11H6Na2O5S — CID 160700903

IUPACdisodium;5-sulfonatonaphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+]
InChIInChI=1S/C11H8O5S.2Na/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16;;/h1-6H,(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyRQPFOUNQNNCDED-UHFFFAOYSA-L
MW296.21 g/mol
LogP-5.88
Rot. Bonds2

About disodium;5-sulfonatonaphthalene-1-carboxylate

disodium;5-sulfonatonaphthalene-1-carboxylate (PubChem CID 160700903) has the molecular formula C11H6Na2O5S and a molecular weight of 296.21 g/mol. Its IUPAC name is disodium;5-sulfonatonaphthalene-1-carboxylate.

Molecular Properties

Compound Namedisodium;5-sulfonatonaphthalene-1-carboxylate
PubChem CID160700903
Molecular FormulaC11H6Na2O5S
Molecular Weight296.21 g/mol
Exact Mass295.97
IUPAC Namedisodium;5-sulfonatonaphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+]
InChIInChI=1S/C11H8O5S.2Na/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16;;/h1-6H,(H,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKeyRQPFOUNQNNCDED-UHFFFAOYSA-L
XLogP-5.88
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-5.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triazanium;3-sulfonatophthalate
CID 172692318
5-sulfonaphthalene-1-sulfonate
CID 3517121
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
dipotassium;naphthalene-1,4-dicarboxylate
CID 101297429
mercury(2+);bis(5-methylnaphthalene-1-carboxylate)
CID 22604523
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
disodium;anthracene-1,5-disulfonate
CID 87786614
trisodium;2,5-disulfonatobenzoate
CID 45357667
disilver;phthalate
CID 21449237
magnesium bis(2-sulfobenzoate)
CID 141193251

Frequently Asked Questions

What is the IUPAC name of disodium;5-sulfonatonaphthalene-1-carboxylate?
The IUPAC name of disodium;5-sulfonatonaphthalene-1-carboxylate (CID 160700903) is disodium;5-sulfonatonaphthalene-1-carboxylate.
What is the SMILES notation for disodium;5-sulfonatonaphthalene-1-carboxylate?
The canonical SMILES for disodium;5-sulfonatonaphthalene-1-carboxylate is O=C([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+].
What is the InChIKey of disodium;5-sulfonatonaphthalene-1-carboxylate?
The InChIKey is RQPFOUNQNNCDED-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8O5S.2Na/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16;;/h1-6H,(H,12,13)(H,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;5-sulfonatonaphthalene-1-carboxylate?
disodium;5-sulfonatonaphthalene-1-carboxylate has a molecular weight of 296.21 g/mol, XLogP of -5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-sulfonatonaphthalene-1-carboxylate is sourced from PubChem (CID 160700903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).