CID 87329998

C22H40BO4PS — CID 87329998

IUPAC—
SMILES[B]OS(=O)(=O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1
InChIInChI=1S/C22H40BO4PS/c23-27-29(24,25)17-8-7-16-26-19-10-9-15-22(18-19)28(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h19-22H,1-18H2
InChIKeyZXRUMNPEONBSCF-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.67
Rot. Bonds10

About CID 87329998

CID 87329998 (PubChem CID 87329998) has the molecular formula C22H40BO4PS and a molecular weight of 442.41 g/mol.

Molecular Properties

Compound NameCID 87329998
PubChem CID87329998
Molecular FormulaC22H40BO4PS
Molecular Weight442.41 g/mol
Exact Mass442.25
IUPAC Name—
SMILES[B]OS(=O)(=O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1
InChIInChI=1S/C22H40BO4PS/c23-27-29(24,25)17-8-7-16-26-19-10-9-15-22(18-19)28(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h19-22H,1-18H2
InChIKeyZXRUMNPEONBSCF-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87329998?
The IUPAC name of CID 87329998 (CID 87329998) is not available.
What is the SMILES notation for CID 87329998?
The canonical SMILES for CID 87329998 is [B]OS(=O)(=O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1.
What is the InChIKey of CID 87329998?
The InChIKey is ZXRUMNPEONBSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BO4PS/c23-27-29(24,25)17-8-7-16-26-19-10-9-15-22(18-19)28(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h19-22H,1-18H2.
What are the key properties of CID 87329998?
CID 87329998 has a molecular weight of 442.41 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87329998 is sourced from PubChem (CID 87329998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).