calcium anthracene-1,2-disulfonate

C14H8CaO6S2 — CID 166518917

IUPACcalcium anthracene-1,2-disulfonate
SMILESO=S(=O)([O-])c1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C14H10O6S2.Ca/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+2/p-2
InChIKeyNKWMXOFQBWIUJX-UHFFFAOYSA-L
MW376.42 g/mol
LogP1.42
Rot. Bonds2

About calcium anthracene-1,2-disulfonate

calcium anthracene-1,2-disulfonate (PubChem CID 166518917) has the molecular formula C14H8CaO6S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is calcium anthracene-1,2-disulfonate.

Molecular Properties

Compound Namecalcium anthracene-1,2-disulfonate
PubChem CID166518917
Molecular FormulaC14H8CaO6S2
Molecular Weight376.42 g/mol
Exact Mass375.94
IUPAC Namecalcium anthracene-1,2-disulfonate
SMILESO=S(=O)([O-])c1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C14H10O6S2.Ca/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+2/p-2
InChIKeyNKWMXOFQBWIUJX-UHFFFAOYSA-L
XLogP1.42
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.42
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

tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
anthracene-1,2,3-trisulfonate;tris(rubidium(1+))
CID 166518972
CID 173016081
CID 173016081
sodium 1-prop-1-en-2-ylanthracene-2-sulfonate
CID 140773307
lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
CID 122612406
disodium;anthracene-1,5-disulfonate
CID 87786614
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
2-fluoroanthracene-1-sulfonic acid
CID 23054293
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
3-methylnaphthalene-1-sulfonate
CID 59366561
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346

Frequently Asked Questions

What is the IUPAC name of calcium anthracene-1,2-disulfonate?
The IUPAC name of calcium anthracene-1,2-disulfonate (CID 166518917) is calcium anthracene-1,2-disulfonate.
What is the SMILES notation for calcium anthracene-1,2-disulfonate?
The canonical SMILES for calcium anthracene-1,2-disulfonate is O=S(=O)([O-])c1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium anthracene-1,2-disulfonate?
The InChIKey is NKWMXOFQBWIUJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O6S2.Ca/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+2/p-2.
What are the key properties of calcium anthracene-1,2-disulfonate?
calcium anthracene-1,2-disulfonate has a molecular weight of 376.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium anthracene-1,2-disulfonate is sourced from PubChem (CID 166518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).