CID 123418312

C28H32BN2O7S — CID 123418312

About CID 123418312

CID 123418312 (PubChem CID 123418312) has the molecular formula C28H32BN2O7S and a molecular weight of 551.45 g/mol.

Molecular Properties

• Compound Name: CID 123418312
• PubChem CID: 123418312
• Molecular Formula: C28H32BN2O7S
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.20
• IUPAC Name: —
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)[B]C=O)cc3)cn2)cc1
• InChI: InChI=1S/C28H32BN2O7S/c1-23-3-12-27(13-4-23)39(33,34)38-20-18-36-16-15-35-17-19-37-28-14-9-25(21-30-28)6-5-24-7-10-26(11-8-24)31(2)29-22-32/h3-14,21-22H,15-20H2,1-2H3
• InChIKey: OFKNYLMGJOKDBW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 123418312?

The IUPAC name of CID 123418312 (CID 123418312) is not available.

What is the SMILES notation for CID 123418312?

The canonical SMILES for CID 123418312 is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)[B]C=O)cc3)cn2)cc1.

What is the InChIKey of CID 123418312?

The InChIKey is OFKNYLMGJOKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BN2O7S/c1-23-3-12-27(13-4-23)39(33,34)38-20-18-36-16-15-35-17-19-37-28-14-9-25(21-30-28)6-5-24-7-10-26(11-8-24)31(2)29-22-32/h3-14,21-22H,15-20H2,1-2H3.

What are the key properties of CID 123418312?

CID 123418312 has a molecular weight of 551.45 g/mol, XLogP of 3.62, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 123418312 is sourced from PubChem (CID 123418312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).