[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate

C10H12BrFO3S — CID 118056012

IUPAC[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrFO3S/c1-7(6-15-16(2,13)14)8-3-9(11)5-10(12)4-8/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyUSUJUSYEHBZECX-SSDOTTSWSA-N
MW311.17 g/mol
LogP2.67
Rot. Bonds4

About [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate

[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate (PubChem CID 118056012) has the molecular formula C10H12BrFO3S and a molecular weight of 311.17 g/mol. Its IUPAC name is [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate
PubChem CID118056012
Molecular FormulaC10H12BrFO3S
Molecular Weight311.17 g/mol
Exact Mass309.97
IUPAC Name[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrFO3S/c1-7(6-15-16(2,13)14)8-3-9(11)5-10(12)4-8/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyUSUJUSYEHBZECX-SSDOTTSWSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate?
The IUPAC name of [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate (CID 118056012) is [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate is C[C@H](COS(C)(=O)=O)c1cc(F)cc(Br)c1.
What is the InChIKey of [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate?
The InChIKey is USUJUSYEHBZECX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrFO3S/c1-7(6-15-16(2,13)14)8-3-9(11)5-10(12)4-8/h3-5,7H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate?
[(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate has a molecular weight of 311.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-bromo-5-fluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 118056012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).