disodium;anthracene-1,5-disulfonate

C14H8Na2O6S2 — CID 87786614

IUPACdisodium;anthracene-1,5-disulfonate
SMILESO=S(=O)([O-])c1cccc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+].[Na+]
InChIInChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-5-1-3-9-7-12-10(8-11(9)13)4-2-6-14(12)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyFTOKVUPUJBESFC-UHFFFAOYSA-L
MW382.33 g/mol
LogP-4.19
Rot. Bonds2

About disodium;anthracene-1,5-disulfonate

disodium;anthracene-1,5-disulfonate (PubChem CID 87786614) has the molecular formula C14H8Na2O6S2 and a molecular weight of 382.33 g/mol. Its IUPAC name is disodium;anthracene-1,5-disulfonate.

Molecular Properties

Compound Namedisodium;anthracene-1,5-disulfonate
PubChem CID87786614
Molecular FormulaC14H8Na2O6S2
Molecular Weight382.33 g/mol
Exact Mass381.96
IUPAC Namedisodium;anthracene-1,5-disulfonate
SMILESO=S(=O)([O-])c1cccc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+].[Na+]
InChIInChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-5-1-3-9-7-12-10(8-11(9)13)4-2-6-14(12)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyFTOKVUPUJBESFC-UHFFFAOYSA-L
XLogP-4.19
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 5-4.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;naphthalene-1,6-disulfonate
CID 45358177
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
sodium 7-(hydroxymethyl)naphthalene-1-sulfonate
CID 101204788
6-cyanonaphthalene-1-sulfonate
CID 58462885
potassium 7-ethylnaphthalene-1-sulfonate
CID 101317098
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
5-sulfonaphthalene-1-sulfonate
CID 3517121
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593

Frequently Asked Questions

What is the IUPAC name of disodium;anthracene-1,5-disulfonate?
The IUPAC name of disodium;anthracene-1,5-disulfonate (CID 87786614) is disodium;anthracene-1,5-disulfonate.
What is the SMILES notation for disodium;anthracene-1,5-disulfonate?
The canonical SMILES for disodium;anthracene-1,5-disulfonate is O=S(=O)([O-])c1cccc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+].[Na+].
What is the InChIKey of disodium;anthracene-1,5-disulfonate?
The InChIKey is FTOKVUPUJBESFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-5-1-3-9-7-12-10(8-11(9)13)4-2-6-14(12)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;anthracene-1,5-disulfonate?
disodium;anthracene-1,5-disulfonate has a molecular weight of 382.33 g/mol, XLogP of -4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;anthracene-1,5-disulfonate is sourced from PubChem (CID 87786614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).