CID 6330612

C26H18NaO3S — CID 6330612

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[Na]
InChIInChI=1S/C26H18O3S.Na/c27-30(28,29)20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;/h1-17H,(H,27,28,29);
InChIKeyYUNKQTHXJJWCEF-UHFFFAOYSA-N
MW433.48 g/mol
LogP6.19
Rot. Bonds3

About CID 6330612

CID 6330612 (PubChem CID 6330612) has the molecular formula C26H18NaO3S and a molecular weight of 433.48 g/mol.

Molecular Properties

Compound NameCID 6330612
PubChem CID6330612
Molecular FormulaC26H18NaO3S
Molecular Weight433.48 g/mol
Exact Mass433.09
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[Na]
InChIInChI=1S/C26H18O3S.Na/c27-30(28,29)20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;/h1-17H,(H,27,28,29);
InChIKeyYUNKQTHXJJWCEF-UHFFFAOYSA-N
XLogP6.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 6330612?
The IUPAC name of CID 6330612 (CID 6330612) is not available.
What is the SMILES notation for CID 6330612?
The canonical SMILES for CID 6330612 is O=S(=O)(O)c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[Na].
What is the InChIKey of CID 6330612?
The InChIKey is YUNKQTHXJJWCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O3S.Na/c27-30(28,29)20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;/h1-17H,(H,27,28,29);.
What are the key properties of CID 6330612?
CID 6330612 has a molecular weight of 433.48 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330612 is sourced from PubChem (CID 6330612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).