CID 175816716

C10H8N2NaO14S2 — CID 175816716

IUPAC—
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C10H8N2O14S2.Na/c13-5-1-3(27(19,20)21)7(15)11(5)25-9(17)10(18)26-12-6(14)2-4(8(12)16)28(22,23)24;/h3-4H,1-2H2,(H,19,20,21)(H,22,23,24);
InChIKeyAXIJEVPLQBUHAM-UHFFFAOYSA-N
MW467.30 g/mol
LogP-4.45
Rot. Bonds4

About CID 175816716

CID 175816716 (PubChem CID 175816716) has the molecular formula C10H8N2NaO14S2 and a molecular weight of 467.30 g/mol.

Molecular Properties

Compound NameCID 175816716
PubChem CID175816716
Molecular FormulaC10H8N2NaO14S2
Molecular Weight467.30 g/mol
Exact Mass466.93
IUPAC Name—
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C10H8N2O14S2.Na/c13-5-1-3(27(19,20)21)7(15)11(5)25-9(17)10(18)26-12-6(14)2-4(8(12)16)28(22,23)24;/h3-4H,1-2H2,(H,19,20,21)(H,22,23,24);
InChIKeyAXIJEVPLQBUHAM-UHFFFAOYSA-N
XLogP-4.45
TPSA236.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 5-4.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 175816716?
The IUPAC name of CID 175816716 (CID 175816716) is not available.
What is the SMILES notation for CID 175816716?
The canonical SMILES for CID 175816716 is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na].
What is the InChIKey of CID 175816716?
The InChIKey is AXIJEVPLQBUHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O14S2.Na/c13-5-1-3(27(19,20)21)7(15)11(5)25-9(17)10(18)26-12-6(14)2-4(8(12)16)28(22,23)24;/h3-4H,1-2H2,(H,19,20,21)(H,22,23,24);.
What are the key properties of CID 175816716?
CID 175816716 has a molecular weight of 467.30 g/mol, XLogP of -4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175816716 is sourced from PubChem (CID 175816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).