CID 157364414

C20H20B3F3O8S — CID 157364414

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C[B])c1
InChIInChI=1S/C20H20B3F3O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31/h3-4,12-16H,1-2,5-8H2,(H,29,30,31)
InChIKeyCSOWETBBCMANOY-UHFFFAOYSA-N
MW509.87 g/mol
LogP0.75
Rot. Bonds9

About CID 157364414

CID 157364414 (PubChem CID 157364414) has the molecular formula C20H20B3F3O8S and a molecular weight of 509.87 g/mol.

Molecular Properties

Compound NameCID 157364414
PubChem CID157364414
Molecular FormulaC20H20B3F3O8S
Molecular Weight509.87 g/mol
Exact Mass510.11
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C[B])c1
InChIInChI=1S/C20H20B3F3O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31/h3-4,12-16H,1-2,5-8H2,(H,29,30,31)
InChIKeyCSOWETBBCMANOY-UHFFFAOYSA-N
XLogP0.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 157364414?
The IUPAC name of CID 157364414 (CID 157364414) is not available.
What is the SMILES notation for CID 157364414?
The canonical SMILES for CID 157364414 is [B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C[B])c1.
What is the InChIKey of CID 157364414?
The InChIKey is CSOWETBBCMANOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20B3F3O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)34-19(28)16-13-2-1-12(32-13)15(16)18(27)33-14(20(24,25)26)8-35(29,30)31/h3-4,12-16H,1-2,5-8H2,(H,29,30,31).
What are the key properties of CID 157364414?
CID 157364414 has a molecular weight of 509.87 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157364414 is sourced from PubChem (CID 157364414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).