CID 88791795

C15H12N2Na2O7S2 — CID 88791795

IUPAC—
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C15H12N2O7S2.2Na/c18-15-9-12(10-4-2-1-3-5-10)16-17(15)13-8-11(25(19,20)21)6-7-14(13)26(22,23)24;;/h1-9,16H,(H,19,20,21)(H,22,23,24);;
InChIKeyFPJDPUCCTDRFFY-UHFFFAOYSA-N
MW442.38 g/mol
LogP0.56
Rot. Bonds4

About CID 88791795

CID 88791795 (PubChem CID 88791795) has the molecular formula C15H12N2Na2O7S2 and a molecular weight of 442.38 g/mol.

Molecular Properties

Compound NameCID 88791795
PubChem CID88791795
Molecular FormulaC15H12N2Na2O7S2
Molecular Weight442.38 g/mol
Exact Mass441.99
IUPAC Name—
SMILESO=c1cc(-c2ccccc2)[nH]n1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C15H12N2O7S2.2Na/c18-15-9-12(10-4-2-1-3-5-10)16-17(15)13-8-11(25(19,20)21)6-7-14(13)26(22,23)24;;/h1-9,16H,(H,19,20,21)(H,22,23,24);;
InChIKeyFPJDPUCCTDRFFY-UHFFFAOYSA-N
XLogP0.56
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[1-[2,3-dimethyl-3-[3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)pyrazol-1-yl]butan-2-yl]pyrazol-3-yl]-5-phenyl-1H-pyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of CID 88791795?
The IUPAC name of CID 88791795 (CID 88791795) is not available.
What is the SMILES notation for CID 88791795?
The canonical SMILES for CID 88791795 is O=c1cc(-c2ccccc2)[nH]n1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 88791795?
The InChIKey is FPJDPUCCTDRFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7S2.2Na/c18-15-9-12(10-4-2-1-3-5-10)16-17(15)13-8-11(25(19,20)21)6-7-14(13)26(22,23)24;;/h1-9,16H,(H,19,20,21)(H,22,23,24);;.
What are the key properties of CID 88791795?
CID 88791795 has a molecular weight of 442.38 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88791795 is sourced from PubChem (CID 88791795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).