CID 88776636

C17H12F4N2NaO2S — CID 88776636

IUPAC—
SMILESO=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F.[Na]
InChIInChI=1S/C17H12F4N2O2S.Na/c18-15(19)17(20,21)26(24,25)16-22-13(11-7-3-1-4-8-11)14(23-16)12-9-5-2-6-10-12;/h1-10,15H,(H,22,23);
InChIKeySHCKACHSXLHZBP-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.99
Rot. Bonds5

About CID 88776636

CID 88776636 (PubChem CID 88776636) has the molecular formula C17H12F4N2NaO2S and a molecular weight of 407.34 g/mol.

Molecular Properties

Compound NameCID 88776636
PubChem CID88776636
Molecular FormulaC17H12F4N2NaO2S
Molecular Weight407.34 g/mol
Exact Mass407.05
IUPAC Name—
SMILESO=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F.[Na]
InChIInChI=1S/C17H12F4N2O2S.Na/c18-15(19)17(20,21)26(24,25)16-22-13(11-7-3-1-4-8-11)14(23-16)12-9-5-2-6-10-12;/h1-10,15H,(H,22,23);
InChIKeySHCKACHSXLHZBP-UHFFFAOYSA-N
XLogP3.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88776636?
The IUPAC name of CID 88776636 (CID 88776636) is not available.
What is the SMILES notation for CID 88776636?
The canonical SMILES for CID 88776636 is O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F.[Na].
What is the InChIKey of CID 88776636?
The InChIKey is SHCKACHSXLHZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2S.Na/c18-15(19)17(20,21)26(24,25)16-22-13(11-7-3-1-4-8-11)14(23-16)12-9-5-2-6-10-12;/h1-10,15H,(H,22,23);.
What are the key properties of CID 88776636?
CID 88776636 has a molecular weight of 407.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88776636 is sourced from PubChem (CID 88776636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).