sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione

C19H14NNaO5S — CID 175667579

IUPACsodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione
SMILESCS(=O)(=O)[O-].O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.[Na+]
InChIInChI=1S/C18H11NO2.CH4O3S.Na/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15;1-5(2,3)4;/h1-10,16H;1H3,(H,2,3,4);/q;;+1/p-1
InChIKeyJFQVNBGKMDOPHU-UHFFFAOYSA-M
MW391.38 g/mol
LogP-0.44
Rot. Bonds1

About sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione

sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione (PubChem CID 175667579) has the molecular formula C19H14NNaO5S and a molecular weight of 391.38 g/mol. Its IUPAC name is sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione.

Molecular Properties

Compound Namesodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione
PubChem CID175667579
Molecular FormulaC19H14NNaO5S
Molecular Weight391.38 g/mol
Exact Mass391.05
IUPAC Namesodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione
SMILESCS(=O)(=O)[O-].O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.[Na+]
InChIInChI=1S/C18H11NO2.CH4O3S.Na/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15;1-5(2,3)4;/h1-10,16H;1H3,(H,2,3,4);/q;;+1/p-1
InChIKeyJFQVNBGKMDOPHU-UHFFFAOYSA-M
XLogP-0.44
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-quinolin-2-ylindene-1,3-dione
CID 123277831
benzhydrylbenzene;2-quinolin-2-ylindene-1,3-dione
CID 66661911
(2S)-6-bromo-2-quinolin-2-ylphenalene-1,3-dione
CID 98456871
2-(3-methyloxiran-2-yl)quinoline
CID 10330043
4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
CID 174831755
(2S)-5-bromo-2-(6-methylquinolin-2-yl)indene-1,3-dione
CID 98107557
(2-amino-4-oxo-5-quinolin-2-ylfuran-3-yl) benzenesulfonate
CID 90081098
2-(6-ethoxyquinolin-2-yl)phenalene-1,3-dione
CID 4090872
2-(methylsulfonylmethyl)quinoline
CID 14901365
3-quinolin-2-yl-1,3-dihydroindol-2-one
CID 58723455
ethane;methanesulfonate;naphthalene
CID 91264574
[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate
CID 139443861

Frequently Asked Questions

What is the IUPAC name of sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione?
The IUPAC name of sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione (CID 175667579) is sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione.
What is the SMILES notation for sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione?
The canonical SMILES for sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione is CS(=O)(=O)[O-].O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1.[Na+].
What is the InChIKey of sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione?
The InChIKey is JFQVNBGKMDOPHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11NO2.CH4O3S.Na/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15;1-5(2,3)4;/h1-10,16H;1H3,(H,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione?
sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione has a molecular weight of 391.38 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanesulfonate;2-quinolin-2-ylindene-1,3-dione is sourced from PubChem (CID 175667579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).