sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride

C11H11NaO5S — CID 173352072

IUPACsodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride
SMILESCc1oc2ccc(S(=O)(=O)O)cc2c(=O)c1C.[H-].[Na+]
InChIInChI=1S/C11H10O5S.Na.H/c1-6-7(2)16-10-4-3-8(17(13,14)15)5-9(10)11(6)12;;/h3-5H,1-2H3,(H,13,14,15);;/q;+1;-1
InChIKeyLASCDQZMOGTJAP-UHFFFAOYSA-N
MW278.26 g/mol
LogP-1.23
Rot. Bonds1

About sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride

sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride (PubChem CID 173352072) has the molecular formula C11H11NaO5S and a molecular weight of 278.26 g/mol. Its IUPAC name is sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride
PubChem CID173352072
Molecular FormulaC11H11NaO5S
Molecular Weight278.26 g/mol
Exact Mass278.02
IUPAC Namesodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride
SMILESCc1oc2ccc(S(=O)(=O)O)cc2c(=O)c1C.[H-].[Na+]
InChIInChI=1S/C11H10O5S.Na.H/c1-6-7(2)16-10-4-3-8(17(13,14)15)5-9(10)11(6)12;;/h3-5H,1-2H3,(H,13,14,15);;/q;+1;-1
InChIKeyLASCDQZMOGTJAP-UHFFFAOYSA-N
XLogP-1.23
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid
CID 21156686
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
6-(diethylaminomethyl)-2,3-dimethylchromen-4-one
CID 3063438
2-methyl-1-benzofuran-5-sulfonic acid;hydrochloride
CID 174522856
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
6-chloro-7-hydroxy-2,3-dimethylchromen-4-one
CID 15482447
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
2-(methylsulfonimidoyl)xanthen-9-one
CID 129396383
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
6-chloro-2-methyl-4-oxochromene-3-carbothioic S-acid
CID 88751111
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride?
The IUPAC name of sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride (CID 173352072) is sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride.
What is the SMILES notation for sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride?
The canonical SMILES for sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride is Cc1oc2ccc(S(=O)(=O)O)cc2c(=O)c1C.[H-].[Na+].
What is the InChIKey of sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride?
The InChIKey is LASCDQZMOGTJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S.Na.H/c1-6-7(2)16-10-4-3-8(17(13,14)15)5-9(10)11(6)12;;/h3-5H,1-2H3,(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride?
sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride has a molecular weight of 278.26 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dimethyl-4-oxochromene-6-sulfonic acid;hydride is sourced from PubChem (CID 173352072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).