disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate

C19H10Na2O6S — CID 53384586

IUPACdisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
SMILESO=c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc([O-])cc3oc-2c1.[Na+].[Na+]
InChIInChI=1S/C19H12O6S.2Na/c20-11-5-7-13-16(9-11)25-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)24;;/h1-10,20H,(H,22,23,24);;/q;2*+1/p-2
InChIKeyOWXUMLTXQGFZAP-UHFFFAOYSA-L
MW412.33 g/mol
LogP-3.45
Rot. Bonds2

About disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate (PubChem CID 53384586) has the molecular formula C19H10Na2O6S and a molecular weight of 412.33 g/mol. Its IUPAC name is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
PubChem CID53384586
Molecular FormulaC19H10Na2O6S
Molecular Weight412.33 g/mol
Exact Mass412.00
IUPAC Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
SMILESO=c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc([O-])cc3oc-2c1.[Na+].[Na+]
InChIInChI=1S/C19H12O6S.2Na/c20-11-5-7-13-16(9-11)25-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)24;;/h1-10,20H,(H,22,23,24);;/q;2*+1/p-2
InChIKeyOWXUMLTXQGFZAP-UHFFFAOYSA-L
XLogP-3.45
TPSA110.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831

Frequently Asked Questions

What is the IUPAC name of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate?
The IUPAC name of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate (CID 53384586) is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate.
What is the SMILES notation for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate?
The canonical SMILES for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate is O=c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc([O-])cc3oc-2c1.[Na+].[Na+].
What is the InChIKey of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate?
The InChIKey is OWXUMLTXQGFZAP-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H12O6S.2Na/c20-11-5-7-13-16(9-11)25-17-10-12(21)6-8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)24;;/h1-10,20H,(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate?
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate has a molecular weight of 412.33 g/mol, XLogP of -3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate is sourced from PubChem (CID 53384586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).