CID 161296532

C26H21ClNaO6S2+ — CID 161296532

IUPAC—
SMILESO=Cc1ccc(Cl)cc1.O=Cc1ccc(S(=O)(=O)c2ccccc2)cc1.O=[SH+]([O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H10O3S.C7H5ClO.C6H6O2S.Na/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12;8-7-3-1-6(5-9)2-4-7;7-9(8)6-4-2-1-3-5-6;/h1-10H;1-5H;1-5,9H;/q;;;+1
InChIKeyIKRQACWRYKZEMG-UHFFFAOYSA-N
MW552.03 g/mol
LogP2.36
Rot. Bonds5

About CID 161296532

CID 161296532 (PubChem CID 161296532) has the molecular formula C26H21ClNaO6S2+ and a molecular weight of 552.03 g/mol.

Molecular Properties

Compound NameCID 161296532
PubChem CID161296532
Molecular FormulaC26H21ClNaO6S2+
Molecular Weight552.03 g/mol
Exact Mass551.04
IUPAC Name—
SMILESO=Cc1ccc(Cl)cc1.O=Cc1ccc(S(=O)(=O)c2ccccc2)cc1.O=[SH+]([O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H10O3S.C7H5ClO.C6H6O2S.Na/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12;8-7-3-1-6(5-9)2-4-7;7-9(8)6-4-2-1-3-5-6;/h1-10H;1-5H;1-5,9H;/q;;;+1
InChIKeyIKRQACWRYKZEMG-UHFFFAOYSA-N
XLogP2.36
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161296532?
The IUPAC name of CID 161296532 (CID 161296532) is not available.
What is the SMILES notation for CID 161296532?
The canonical SMILES for CID 161296532 is O=Cc1ccc(Cl)cc1.O=Cc1ccc(S(=O)(=O)c2ccccc2)cc1.O=[SH+]([O-])c1ccccc1.[Na+].
What is the InChIKey of CID 161296532?
The InChIKey is IKRQACWRYKZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S.C7H5ClO.C6H6O2S.Na/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12;8-7-3-1-6(5-9)2-4-7;7-9(8)6-4-2-1-3-5-6;/h1-10H;1-5H;1-5,9H;/q;;;+1.
What are the key properties of CID 161296532?
CID 161296532 has a molecular weight of 552.03 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161296532 is sourced from PubChem (CID 161296532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).