CID 89266041

C20H25BBrCl2NO7S — CID 89266041

IUPAC—
SMILES[B]CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)CCCBr)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25BBrCl2NO7S/c1-33(29,30)14-8-6-13(7-9-14)18(32-17(27)5-3-11-22)15(25-20(28)19(23)24)12-31-16(26)4-2-10-21/h6-9,15,18-19H,2-5,10-12H2,1H3,(H,25,28)/t15-,18-/m1/s1
InChIKeyRAZJFTRTZHALTN-CRAIPNDOSA-N
MW585.11 g/mol
LogP3.05
Rot. Bonds14

About CID 89266041

CID 89266041 (PubChem CID 89266041) has the molecular formula C20H25BBrCl2NO7S and a molecular weight of 585.11 g/mol.

Molecular Properties

Compound NameCID 89266041
PubChem CID89266041
Molecular FormulaC20H25BBrCl2NO7S
Molecular Weight585.11 g/mol
Exact Mass583.00
IUPAC Name—
SMILES[B]CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)CCCBr)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25BBrCl2NO7S/c1-33(29,30)14-8-6-13(7-9-14)18(32-17(27)5-3-11-22)15(25-20(28)19(23)24)12-31-16(26)4-2-10-21/h6-9,15,18-19H,2-5,10-12H2,1H3,(H,25,28)/t15-,18-/m1/s1
InChIKeyRAZJFTRTZHALTN-CRAIPNDOSA-N
XLogP3.05
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89266041?
The IUPAC name of CID 89266041 (CID 89266041) is not available.
What is the SMILES notation for CID 89266041?
The canonical SMILES for CID 89266041 is [B]CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)CCCBr)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of CID 89266041?
The InChIKey is RAZJFTRTZHALTN-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25BBrCl2NO7S/c1-33(29,30)14-8-6-13(7-9-14)18(32-17(27)5-3-11-22)15(25-20(28)19(23)24)12-31-16(26)4-2-10-21/h6-9,15,18-19H,2-5,10-12H2,1H3,(H,25,28)/t15-,18-/m1/s1.
What are the key properties of CID 89266041?
CID 89266041 has a molecular weight of 585.11 g/mol, XLogP of 3.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89266041 is sourced from PubChem (CID 89266041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).