CID 157172551

C24H18B3F3O7S — CID 157172551

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc3c2)c(C[B])c1
InChIInChI=1S/C24H18B3F3O7S/c25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35/h1-8,20H,9-12H2,(H,33,34,35)
InChIKeyILQBMOVPILXAPY-UHFFFAOYSA-N
MW539.90 g/mol
LogP3.04
Rot. Bonds9

About CID 157172551

CID 157172551 (PubChem CID 157172551) has the molecular formula C24H18B3F3O7S and a molecular weight of 539.90 g/mol.

Molecular Properties

Compound NameCID 157172551
PubChem CID157172551
Molecular FormulaC24H18B3F3O7S
Molecular Weight539.90 g/mol
Exact Mass540.10
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc3c2)c(C[B])c1
InChIInChI=1S/C24H18B3F3O7S/c25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35/h1-8,20H,9-12H2,(H,33,34,35)
InChIKeyILQBMOVPILXAPY-UHFFFAOYSA-N
XLogP3.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 157172551?
The IUPAC name of CID 157172551 (CID 157172551) is not available.
What is the SMILES notation for CID 157172551?
The canonical SMILES for CID 157172551 is [B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc3c2)c(C[B])c1.
What is the InChIKey of CID 157172551?
The InChIKey is ILQBMOVPILXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18B3F3O7S/c25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35/h1-8,20H,9-12H2,(H,33,34,35).
What are the key properties of CID 157172551?
CID 157172551 has a molecular weight of 539.90 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157172551 is sourced from PubChem (CID 157172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).