sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate

C14H6ClNaO5S — CID 44784325

IUPACsodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c(Cl)cccc21.[Na+]
InChIInChI=1S/C14H7ClO5S.Na/c15-11-3-1-2-9-12(11)14(17)10-6-7(21(18,19)20)4-5-8(10)13(9)16;/h1-6H,(H,18,19,20);/q;+1/p-1
InChIKeyGCYVGQHMPRWWRH-UHFFFAOYSA-M
MW344.71 g/mol
LogP-0.98
Rot. Bonds1

About sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate

sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate (PubChem CID 44784325) has the molecular formula C14H6ClNaO5S and a molecular weight of 344.71 g/mol. Its IUPAC name is sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
PubChem CID44784325
Molecular FormulaC14H6ClNaO5S
Molecular Weight344.71 g/mol
Exact Mass343.95
IUPAC Namesodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c(Cl)cccc21.[Na+]
InChIInChI=1S/C14H7ClO5S.Na/c15-11-3-1-2-9-12(11)14(17)10-6-7(21(18,19)20)4-5-8(10)13(9)16;/h1-6H,(H,18,19,20);/q;+1/p-1
InChIKeyGCYVGQHMPRWWRH-UHFFFAOYSA-M
XLogP-0.98
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate (CID 44784325) is sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c(Cl)cccc21.[Na+].
What is the InChIKey of sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is GCYVGQHMPRWWRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7ClO5S.Na/c15-11-3-1-2-9-12(11)14(17)10-6-7(21(18,19)20)4-5-8(10)13(9)16;/h1-6H,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate?
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 344.71 g/mol, XLogP of -0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 44784325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).