CID 131879231

C12H8NaO4S — CID 131879231

IUPAC—
SMILESO=S(=O)(O)c1cccc2c1oc1ccccc12.[Na]
InChIInChI=1S/C12H8O4S.Na/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);
InChIKeyUTEDBWYKRCCSTA-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.45
Rot. Bonds1

About CID 131879231

CID 131879231 (PubChem CID 131879231) has the molecular formula C12H8NaO4S and a molecular weight of 271.25 g/mol.

Molecular Properties

Compound NameCID 131879231
PubChem CID131879231
Molecular FormulaC12H8NaO4S
Molecular Weight271.25 g/mol
Exact Mass271.00
IUPAC Name—
SMILESO=S(=O)(O)c1cccc2c1oc1ccccc12.[Na]
InChIInChI=1S/C12H8O4S.Na/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);
InChIKeyUTEDBWYKRCCSTA-UHFFFAOYSA-N
XLogP2.45
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.45
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

CID 126959910
CID 126959910
sodium;dibenzofuran-4-sulfonate;hydrate
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dibenzofuran-4-sulfinate
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CID 87599032
1-dibenzofuran-4-ylethanone
CID 15691981
4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
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potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
dibenzofuran-4-yl(trimethyl)silane
CID 10752569

Frequently Asked Questions

What is the IUPAC name of CID 131879231?
The IUPAC name of CID 131879231 (CID 131879231) is not available.
What is the SMILES notation for CID 131879231?
The canonical SMILES for CID 131879231 is O=S(=O)(O)c1cccc2c1oc1ccccc12.[Na].
What is the InChIKey of CID 131879231?
The InChIKey is UTEDBWYKRCCSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S.Na/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);.
What are the key properties of CID 131879231?
CID 131879231 has a molecular weight of 271.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131879231 is sourced from PubChem (CID 131879231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).