CID 160589288

C11H8BF5O6S — CID 160589288

IUPAC—
SMILES[B]Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(O)c1
InChIInChI=1S/C11H8BF5O6S/c12-4-5-1-2-6(7(18)3-5)8(19)23-9(10(13,14)15)11(16,17)24(20,21)22/h1-3,9,18H,4H2,(H,20,21,22)
InChIKeyLEYBJJKZQHTGJZ-UHFFFAOYSA-N
MW374.05 g/mol
LogP1.63
Rot. Bonds5

About CID 160589288

CID 160589288 (PubChem CID 160589288) has the molecular formula C11H8BF5O6S and a molecular weight of 374.05 g/mol.

Molecular Properties

Compound NameCID 160589288
PubChem CID160589288
Molecular FormulaC11H8BF5O6S
Molecular Weight374.05 g/mol
Exact Mass374.01
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(O)c1
InChIInChI=1S/C11H8BF5O6S/c12-4-5-1-2-6(7(18)3-5)8(19)23-9(10(13,14)15)11(16,17)24(20,21)22/h1-3,9,18H,4H2,(H,20,21,22)
InChIKeyLEYBJJKZQHTGJZ-UHFFFAOYSA-N
XLogP1.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.05
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
1,1,3,3,3-pentafluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070510
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
CID 167638044
CID 167638044
2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162504080
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093
1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid
CID 176641519

Frequently Asked Questions

What is the IUPAC name of CID 160589288?
The IUPAC name of CID 160589288 (CID 160589288) is not available.
What is the SMILES notation for CID 160589288?
The canonical SMILES for CID 160589288 is [B]Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(O)c1.
What is the InChIKey of CID 160589288?
The InChIKey is LEYBJJKZQHTGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BF5O6S/c12-4-5-1-2-6(7(18)3-5)8(19)23-9(10(13,14)15)11(16,17)24(20,21)22/h1-3,9,18H,4H2,(H,20,21,22).
What are the key properties of CID 160589288?
CID 160589288 has a molecular weight of 374.05 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160589288 is sourced from PubChem (CID 160589288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).