CID 126959910

C12H10NaO5S — CID 126959910

IUPAC—
SMILESO.O=S(=O)(O)c1cccc2c1oc1ccccc12.[Na]
InChIInChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2
InChIKeyHOJCHBMPBGREEK-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.63
Rot. Bonds1

About CID 126959910

CID 126959910 (PubChem CID 126959910) has the molecular formula C12H10NaO5S and a molecular weight of 289.26 g/mol.

Molecular Properties

Compound NameCID 126959910
PubChem CID126959910
Molecular FormulaC12H10NaO5S
Molecular Weight289.26 g/mol
Exact Mass289.01
IUPAC Name—
SMILESO.O=S(=O)(O)c1cccc2c1oc1ccccc12.[Na]
InChIInChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2
InChIKeyHOJCHBMPBGREEK-UHFFFAOYSA-N
XLogP1.63
TPSA99.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 21327105
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
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Frequently Asked Questions

What is the IUPAC name of CID 126959910?
The IUPAC name of CID 126959910 (CID 126959910) is not available.
What is the SMILES notation for CID 126959910?
The canonical SMILES for CID 126959910 is O.O=S(=O)(O)c1cccc2c1oc1ccccc12.[Na].
What is the InChIKey of CID 126959910?
The InChIKey is HOJCHBMPBGREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S.Na.H2O/c13-17(14,15)11-7-3-5-9-8-4-1-2-6-10(8)16-12(9)11;;/h1-7H,(H,13,14,15);;1H2.
What are the key properties of CID 126959910?
CID 126959910 has a molecular weight of 289.26 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126959910 is sourced from PubChem (CID 126959910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).