benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate

C15H10BrF3O5S — CID 167053586

IUPACbenzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C15H10BrF3O5S/c16-10-6-11(15(17,18)19)13(20)12(7-10)25(22,23)14(21)24-8-9-4-2-1-3-5-9/h1-7,20H,8H2
InChIKeyMGPGELOSDNSLRF-UHFFFAOYSA-N
MW439.21 g/mol
LogP4.28
Rot. Bonds3

About benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate

benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate (PubChem CID 167053586) has the molecular formula C15H10BrF3O5S and a molecular weight of 439.21 g/mol. Its IUPAC name is benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate
PubChem CID167053586
Molecular FormulaC15H10BrF3O5S
Molecular Weight439.21 g/mol
Exact Mass437.94
IUPAC Namebenzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C15H10BrF3O5S/c16-10-6-11(15(17,18)19)13(20)12(7-10)25(22,23)14(21)24-8-9-4-2-1-3-5-9/h1-7,20H,8H2
InChIKeyMGPGELOSDNSLRF-UHFFFAOYSA-N
XLogP4.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
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CID 154815329

Frequently Asked Questions

What is the IUPAC name of benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate?
The IUPAC name of benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate (CID 167053586) is benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate.
What is the SMILES notation for benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate?
The canonical SMILES for benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate is O=C(OCc1ccccc1)S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1O.
What is the InChIKey of benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate?
The InChIKey is MGPGELOSDNSLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O5S/c16-10-6-11(15(17,18)19)13(20)12(7-10)25(22,23)14(21)24-8-9-4-2-1-3-5-9/h1-7,20H,8H2.
What are the key properties of benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate?
benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate has a molecular weight of 439.21 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]sulfonylformate is sourced from PubChem (CID 167053586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).