CID 165107425

C13H12B3F3O6S — CID 165107425

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1O
InChIInChI=1S/C13H12B3F3O6S/c14-2-6-1-7(3-15)11(20)10(8(6)4-16)12(21)25-9(13(17,18)19)5-26(22,23)24/h1,9,20H,2-5H2,(H,22,23,24)
InChIKeySOYYVEDAGNEMCH-UHFFFAOYSA-N
MW385.73 g/mol
LogP0.37
Rot. Bonds7

About CID 165107425

CID 165107425 (PubChem CID 165107425) has the molecular formula C13H12B3F3O6S and a molecular weight of 385.73 g/mol.

Molecular Properties

Compound NameCID 165107425
PubChem CID165107425
Molecular FormulaC13H12B3F3O6S
Molecular Weight385.73 g/mol
Exact Mass386.06
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1O
InChIInChI=1S/C13H12B3F3O6S/c14-2-6-1-7(3-15)11(20)10(8(6)4-16)12(21)25-9(13(17,18)19)5-26(22,23)24/h1,9,20H,2-5H2,(H,22,23,24)
InChIKeySOYYVEDAGNEMCH-UHFFFAOYSA-N
XLogP0.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 50.37
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

CID 174065483
CID 174065483
CID 157118011
CID 157118011
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
CID 158808190
CID 158808190
CID 157279900
CID 157279900
CID 174065471
CID 174065471
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
CID 163494628
CID 163494628
2-(3-bromo-2-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061713
CID 174065490
CID 174065490

Frequently Asked Questions

What is the IUPAC name of CID 165107425?
The IUPAC name of CID 165107425 (CID 165107425) is not available.
What is the SMILES notation for CID 165107425?
The canonical SMILES for CID 165107425 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1O.
What is the InChIKey of CID 165107425?
The InChIKey is SOYYVEDAGNEMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12B3F3O6S/c14-2-6-1-7(3-15)11(20)10(8(6)4-16)12(21)25-9(13(17,18)19)5-26(22,23)24/h1,9,20H,2-5H2,(H,22,23,24).
What are the key properties of CID 165107425?
CID 165107425 has a molecular weight of 385.73 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165107425 is sourced from PubChem (CID 165107425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).