sodium 9,10-dimethoxyanthracene-2-sulfonate

C16H13NaO5S — CID 4145994

IUPACsodium 9,10-dimethoxyanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H14O5S.Na/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;/h3-9H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyCBGQZXMEEWCJQD-UHFFFAOYSA-M
MW340.33 g/mol
LogP-0.08
Rot. Bonds3

About sodium 9,10-dimethoxyanthracene-2-sulfonate

sodium 9,10-dimethoxyanthracene-2-sulfonate (PubChem CID 4145994) has the molecular formula C16H13NaO5S and a molecular weight of 340.33 g/mol. Its IUPAC name is sodium 9,10-dimethoxyanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 9,10-dimethoxyanthracene-2-sulfonate
PubChem CID4145994
Molecular FormulaC16H13NaO5S
Molecular Weight340.33 g/mol
Exact Mass340.04
IUPAC Namesodium 9,10-dimethoxyanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H14O5S.Na/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;/h3-9H,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyCBGQZXMEEWCJQD-UHFFFAOYSA-M
XLogP-0.08
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of sodium 9,10-dimethoxyanthracene-2-sulfonate?
The IUPAC name of sodium 9,10-dimethoxyanthracene-2-sulfonate (CID 4145994) is sodium 9,10-dimethoxyanthracene-2-sulfonate.
What is the SMILES notation for sodium 9,10-dimethoxyanthracene-2-sulfonate?
The canonical SMILES for sodium 9,10-dimethoxyanthracene-2-sulfonate is COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 9,10-dimethoxyanthracene-2-sulfonate?
The InChIKey is CBGQZXMEEWCJQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O5S.Na/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;/h3-9H,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 9,10-dimethoxyanthracene-2-sulfonate?
sodium 9,10-dimethoxyanthracene-2-sulfonate has a molecular weight of 340.33 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,10-dimethoxyanthracene-2-sulfonate is sourced from PubChem (CID 4145994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).