CID 157279903

C21H22B3F3O7S — CID 157279903

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H22B3F3O7S/c22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32/h1-2,11-12,14,17-18H,3-9H2,(H,30,31,32)
InChIKeyPWUDQRIJGJXNKB-UHFFFAOYSA-N
MW507.90 g/mol
LogP1.63
Rot. Bonds9

About CID 157279903

CID 157279903 (PubChem CID 157279903) has the molecular formula C21H22B3F3O7S and a molecular weight of 507.90 g/mol.

Molecular Properties

Compound NameCID 157279903
PubChem CID157279903
Molecular FormulaC21H22B3F3O7S
Molecular Weight507.90 g/mol
Exact Mass508.13
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H22B3F3O7S/c22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32/h1-2,11-12,14,17-18H,3-9H2,(H,30,31,32)
InChIKeyPWUDQRIJGJXNKB-UHFFFAOYSA-N
XLogP1.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 157279903?
The IUPAC name of CID 157279903 (CID 157279903) is not available.
What is the SMILES notation for CID 157279903?
The canonical SMILES for CID 157279903 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of CID 157279903?
The InChIKey is PWUDQRIJGJXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22B3F3O7S/c22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32/h1-2,11-12,14,17-18H,3-9H2,(H,30,31,32).
What are the key properties of CID 157279903?
CID 157279903 has a molecular weight of 507.90 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157279903 is sourced from PubChem (CID 157279903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).