sodium 9,10-dichloroanthracene-2-sulfonate

C14H7Cl2NaO3S — CID 23667874

IUPACsodium 9,10-dichloroanthracene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(Cl)c3ccccc3c(Cl)c2c1.[Na+]
InChIInChI=1S/C14H8Cl2O3S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyPXHXJGWHMJQHAJ-UHFFFAOYSA-M
MW349.17 g/mol
LogP1.21
Rot. Bonds1

About sodium 9,10-dichloroanthracene-2-sulfonate

sodium 9,10-dichloroanthracene-2-sulfonate (PubChem CID 23667874) has the molecular formula C14H7Cl2NaO3S and a molecular weight of 349.17 g/mol. Its IUPAC name is sodium 9,10-dichloroanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 9,10-dichloroanthracene-2-sulfonate
PubChem CID23667874
Molecular FormulaC14H7Cl2NaO3S
Molecular Weight349.17 g/mol
Exact Mass347.94
IUPAC Namesodium 9,10-dichloroanthracene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(Cl)c3ccccc3c(Cl)c2c1.[Na+]
InChIInChI=1S/C14H8Cl2O3S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeyPXHXJGWHMJQHAJ-UHFFFAOYSA-M
XLogP1.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 157087741
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sodium;benzenesulfonate;hydrate
CID 23670746
disodium;naphthalene-1,6-disulfonate
CID 45358177
sodium 4-chloronaphthalene-1-sulfonate
CID 23667684
9-chloro-10-nitroanthracene
CID 44718980
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CID 3480090
copper;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonate;hydron
CID 138394334
aluminum;benzene;benzenesulfonate
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CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243

Frequently Asked Questions

What is the IUPAC name of sodium 9,10-dichloroanthracene-2-sulfonate?
The IUPAC name of sodium 9,10-dichloroanthracene-2-sulfonate (CID 23667874) is sodium 9,10-dichloroanthracene-2-sulfonate.
What is the SMILES notation for sodium 9,10-dichloroanthracene-2-sulfonate?
The canonical SMILES for sodium 9,10-dichloroanthracene-2-sulfonate is O=S(=O)([O-])c1ccc2c(Cl)c3ccccc3c(Cl)c2c1.[Na+].
What is the InChIKey of sodium 9,10-dichloroanthracene-2-sulfonate?
The InChIKey is PXHXJGWHMJQHAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8Cl2O3S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 9,10-dichloroanthracene-2-sulfonate?
sodium 9,10-dichloroanthracene-2-sulfonate has a molecular weight of 349.17 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,10-dichloroanthracene-2-sulfonate is sourced from PubChem (CID 23667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).