CID 88835432

C22H32BFN2O4S2 — CID 88835432

IUPAC—
SMILESCN(C)[S+](=O)(c1ccccc1)C1CC1.CN(C)[S+](=O)(c1ccccc1)C1CC1.[O-]B([O-])F
InChIInChI=1S/2C11H16NOS.BFO2/c2*1-12(2)14(13,11-8-9-11)10-6-4-3-5-7-10;2-1(3)4/h2*3-7,11H,8-9H2,1-2H3;/q2*+1;-2
InChIKeyQCNDUWZDSHGADF-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.03
Rot. Bonds6

About CID 88835432

CID 88835432 (PubChem CID 88835432) has the molecular formula C22H32BFN2O4S2 and a molecular weight of 482.45 g/mol.

Molecular Properties

Compound NameCID 88835432
PubChem CID88835432
Molecular FormulaC22H32BFN2O4S2
Molecular Weight482.45 g/mol
Exact Mass482.19
IUPAC Name—
SMILESCN(C)[S+](=O)(c1ccccc1)C1CC1.CN(C)[S+](=O)(c1ccccc1)C1CC1.[O-]B([O-])F
InChIInChI=1S/2C11H16NOS.BFO2/c2*1-12(2)14(13,11-8-9-11)10-6-4-3-5-7-10;2-1(3)4/h2*3-7,11H,8-9H2,1-2H3;/q2*+1;-2
InChIKeyQCNDUWZDSHGADF-UHFFFAOYSA-N
XLogP2.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88835432?
The IUPAC name of CID 88835432 (CID 88835432) is not available.
What is the SMILES notation for CID 88835432?
The canonical SMILES for CID 88835432 is CN(C)[S+](=O)(c1ccccc1)C1CC1.CN(C)[S+](=O)(c1ccccc1)C1CC1.[O-]B([O-])F.
What is the InChIKey of CID 88835432?
The InChIKey is QCNDUWZDSHGADF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16NOS.BFO2/c2*1-12(2)14(13,11-8-9-11)10-6-4-3-5-7-10;2-1(3)4/h2*3-7,11H,8-9H2,1-2H3;/q2*+1;-2.
What are the key properties of CID 88835432?
CID 88835432 has a molecular weight of 482.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88835432 is sourced from PubChem (CID 88835432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).