CID 157261137

C20H18B3F3O11S2 — CID 157261137

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C20H18B3F3O11S2/c21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h1-2,11-17H,3-6H2,(H,29,30,31)
InChIKeyUDCOGPKMTGVERI-UHFFFAOYSA-N
MW587.92 g/mol
LogP-0.93
Rot. Bonds9

About CID 157261137

CID 157261137 (PubChem CID 157261137) has the molecular formula C20H18B3F3O11S2 and a molecular weight of 587.92 g/mol.

Molecular Properties

Compound NameCID 157261137
PubChem CID157261137
Molecular FormulaC20H18B3F3O11S2
Molecular Weight587.92 g/mol
Exact Mass588.05
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C20H18B3F3O11S2/c21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h1-2,11-17H,3-6H2,(H,29,30,31)
InChIKeyUDCOGPKMTGVERI-UHFFFAOYSA-N
XLogP-0.93
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.92
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157261137?
The IUPAC name of CID 157261137 (CID 157261137) is not available.
What is the SMILES notation for CID 157261137?
The canonical SMILES for CID 157261137 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of CID 157261137?
The InChIKey is UDCOGPKMTGVERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18B3F3O11S2/c21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h1-2,11-17H,3-6H2,(H,29,30,31).
What are the key properties of CID 157261137?
CID 157261137 has a molecular weight of 587.92 g/mol, XLogP of -0.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157261137 is sourced from PubChem (CID 157261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).