[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate

C12H14BrF3O4S — CID 58753813

IUPAC[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate
SMILESC[C@H](CCOS(C)(=O)=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3O4S/c1-8(5-6-19-21(2,17)18)20-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyHUIDBCKYFOYQBM-MRVPVSSYSA-N
MW391.21 g/mol
LogP3.60
Rot. Bonds6

About [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate

[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate (PubChem CID 58753813) has the molecular formula C12H14BrF3O4S and a molecular weight of 391.21 g/mol. Its IUPAC name is [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate
PubChem CID58753813
Molecular FormulaC12H14BrF3O4S
Molecular Weight391.21 g/mol
Exact Mass389.97
IUPAC Name[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate
SMILESC[C@H](CCOS(C)(=O)=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3O4S/c1-8(5-6-19-21(2,17)18)20-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyHUIDBCKYFOYQBM-MRVPVSSYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate?
The IUPAC name of [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate (CID 58753813) is [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate?
The canonical SMILES for [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate is C[C@H](CCOS(C)(=O)=O)Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate?
The InChIKey is HUIDBCKYFOYQBM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrF3O4S/c1-8(5-6-19-21(2,17)18)20-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t8-/m1/s1.
What are the key properties of [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate?
[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate has a molecular weight of 391.21 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butyl] methanesulfonate is sourced from PubChem (CID 58753813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).