CID 172733861

C12H8Cl2NaO6S2 — CID 172733861

IUPAC—
SMILESO=S(=O)(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C12H8Cl2O6S2.Na/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;/h1-6H,(H,15,16,17)(H,18,19,20);
InChIKeyIDWPNXJEEXXCFC-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.77
Rot. Bonds3

About CID 172733861

CID 172733861 (PubChem CID 172733861) has the molecular formula C12H8Cl2NaO6S2 and a molecular weight of 406.22 g/mol.

Molecular Properties

Compound NameCID 172733861
PubChem CID172733861
Molecular FormulaC12H8Cl2NaO6S2
Molecular Weight406.22 g/mol
Exact Mass404.90
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C12H8Cl2O6S2.Na/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;/h1-6H,(H,15,16,17)(H,18,19,20);
InChIKeyIDWPNXJEEXXCFC-UHFFFAOYSA-N
XLogP2.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172733861?
The IUPAC name of CID 172733861 (CID 172733861) is not available.
What is the SMILES notation for CID 172733861?
The canonical SMILES for CID 172733861 is O=S(=O)(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 172733861?
The InChIKey is IDWPNXJEEXXCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O6S2.Na/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;/h1-6H,(H,15,16,17)(H,18,19,20);.
What are the key properties of CID 172733861?
CID 172733861 has a molecular weight of 406.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172733861 is sourced from PubChem (CID 172733861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).