CID 158166559

C28H22Na2O6S2 — CID 158166559

IUPAC—
SMILESO=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;
InChIKeyFWXKQCGBXHFKDT-UHFFFAOYSA-N
MW564.59 g/mol
LogP5.43
Rot. Bonds7

About CID 158166559

CID 158166559 (PubChem CID 158166559) has the molecular formula C28H22Na2O6S2 and a molecular weight of 564.59 g/mol.

Molecular Properties

Compound NameCID 158166559
PubChem CID158166559
Molecular FormulaC28H22Na2O6S2
Molecular Weight564.59 g/mol
Exact Mass564.07
IUPAC Name—
SMILESO=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;
InChIKeyFWXKQCGBXHFKDT-UHFFFAOYSA-N
XLogP5.43
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158166559?
The IUPAC name of CID 158166559 (CID 158166559) is not available.
What is the SMILES notation for CID 158166559?
The canonical SMILES for CID 158166559 is O=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 158166559?
The InChIKey is FWXKQCGBXHFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;.
What are the key properties of CID 158166559?
CID 158166559 has a molecular weight of 564.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158166559 is sourced from PubChem (CID 158166559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).