sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate

C15H11NaO7S — CID 91658996

IUPACsodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate
SMILESO.O=c1c(O)c(-c2ccccc2S(=O)(=O)[O-])oc2ccccc12.[Na+]
InChIInChI=1S/C15H10O6S.Na.H2O/c16-13-9-5-1-3-7-11(9)21-15(14(13)17)10-6-2-4-8-12(10)22(18,19)20;;/h1-8,17H,(H,18,19,20);;1H2/q;+1;/p-1
InChIKeyXMCRPTIAGRJVLC-UHFFFAOYSA-M
MW358.30 g/mol
LogP-1.75
Rot. Bonds2

About sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate

sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate (PubChem CID 91658996) has the molecular formula C15H11NaO7S and a molecular weight of 358.30 g/mol. Its IUPAC name is sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate
PubChem CID91658996
Molecular FormulaC15H11NaO7S
Molecular Weight358.30 g/mol
Exact Mass358.01
IUPAC Namesodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate
SMILESO.O=c1c(O)c(-c2ccccc2S(=O)(=O)[O-])oc2ccccc12.[Na+]
InChIInChI=1S/C15H10O6S.Na.H2O/c16-13-9-5-1-3-7-11(9)21-15(14(13)17)10-6-2-4-8-12(10)22(18,19)20;;/h1-8,17H,(H,18,19,20);;1H2/q;+1;/p-1
InChIKeyXMCRPTIAGRJVLC-UHFFFAOYSA-M
XLogP-1.75
TPSA139.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate?
The IUPAC name of sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate (CID 91658996) is sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate.
What is the SMILES notation for sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate?
The canonical SMILES for sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate is O.O=c1c(O)c(-c2ccccc2S(=O)(=O)[O-])oc2ccccc12.[Na+].
What is the InChIKey of sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate?
The InChIKey is XMCRPTIAGRJVLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O6S.Na.H2O/c16-13-9-5-1-3-7-11(9)21-15(14(13)17)10-6-2-4-8-12(10)22(18,19)20;;/h1-8,17H,(H,18,19,20);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate?
sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate has a molecular weight of 358.30 g/mol, XLogP of -1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3-hydroxy-4-oxochromen-2-yl)benzenesulfonate;hydrate is sourced from PubChem (CID 91658996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).