CID 159896224

C21H24BBrCl4NO6S — CID 159896224

IUPAC—
SMILESCOC(=O)c1cccc(OC)c1C.COC(=O)c1cccc(OC)c1CBr.ClC(Cl)(Cl)Cl.[B]=NS
InChIInChI=1S/C10H11BrO3.C10H12O3.CCl4.BHNS/c1-13-9-5-3-4-7(8(9)6-11)10(12)14-2;1-7-8(10(11)13-3)5-4-6-9(7)12-2;2-1(3,4)5;1-2-3/h3-5H,6H2,1-2H3;4-6H,1-3H3;;3H
InChIKeyPWMQLBLKBSFPSR-UHFFFAOYSA-N
MW651.02 g/mol
LogP6.90
Rot. Bonds5

About CID 159896224

CID 159896224 (PubChem CID 159896224) has the molecular formula C21H24BBrCl4NO6S and a molecular weight of 651.02 g/mol.

Molecular Properties

Compound NameCID 159896224
PubChem CID159896224
Molecular FormulaC21H24BBrCl4NO6S
Molecular Weight651.02 g/mol
Exact Mass647.94
IUPAC Name—
SMILESCOC(=O)c1cccc(OC)c1C.COC(=O)c1cccc(OC)c1CBr.ClC(Cl)(Cl)Cl.[B]=NS
InChIInChI=1S/C10H11BrO3.C10H12O3.CCl4.BHNS/c1-13-9-5-3-4-7(8(9)6-11)10(12)14-2;1-7-8(10(11)13-3)5-4-6-9(7)12-2;2-1(3,4)5;1-2-3/h3-5H,6H2,1-2H3;4-6H,1-3H3;;3H
InChIKeyPWMQLBLKBSFPSR-UHFFFAOYSA-N
XLogP6.90
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.02
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159896224?
The IUPAC name of CID 159896224 (CID 159896224) is not available.
What is the SMILES notation for CID 159896224?
The canonical SMILES for CID 159896224 is COC(=O)c1cccc(OC)c1C.COC(=O)c1cccc(OC)c1CBr.ClC(Cl)(Cl)Cl.[B]=NS.
What is the InChIKey of CID 159896224?
The InChIKey is PWMQLBLKBSFPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3.C10H12O3.CCl4.BHNS/c1-13-9-5-3-4-7(8(9)6-11)10(12)14-2;1-7-8(10(11)13-3)5-4-6-9(7)12-2;2-1(3,4)5;1-2-3/h3-5H,6H2,1-2H3;4-6H,1-3H3;;3H.
What are the key properties of CID 159896224?
CID 159896224 has a molecular weight of 651.02 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159896224 is sourced from PubChem (CID 159896224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).