2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol

C20H19Br2F3O5S — CID 175532473

IUPAC2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol
SMILESCC(Br)C(Br)COc1cc(/C=C/S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)ccc1O
InChIInChI=1S/C20H19Br2F3O5S/c1-13(21)17(22)11-29-19-10-14(2-7-18(19)26)8-9-31(27,28)16-5-3-15(4-6-16)30-12-20(23,24)25/h2-10,13,17,26H,11-12H2,1H3/b9-8+
InChIKeyUXZNZWJQQOMHPA-CMDGGOBGSA-N
MW588.24 g/mol
LogP5.70
Rot. Bonds9

About 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol

2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol (PubChem CID 175532473) has the molecular formula C20H19Br2F3O5S and a molecular weight of 588.24 g/mol. Its IUPAC name is 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol.

Molecular Properties

Compound Name2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol
PubChem CID175532473
Molecular FormulaC20H19Br2F3O5S
Molecular Weight588.24 g/mol
Exact Mass585.93
IUPAC Name2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol
SMILESCC(Br)C(Br)COc1cc(/C=C/S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)ccc1O
InChIInChI=1S/C20H19Br2F3O5S/c1-13(21)17(22)11-29-19-10-14(2-7-18(19)26)8-9-31(27,28)16-5-3-15(4-6-16)30-12-20(23,24)25/h2-10,13,17,26H,11-12H2,1H3/b9-8+
InChIKeyUXZNZWJQQOMHPA-CMDGGOBGSA-N
XLogP5.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol?
The IUPAC name of 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol (CID 175532473) is 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol.
What is the SMILES notation for 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol?
The canonical SMILES for 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol is CC(Br)C(Br)COc1cc(/C=C/S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)ccc1O.
What is the InChIKey of 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol?
The InChIKey is UXZNZWJQQOMHPA-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19Br2F3O5S/c1-13(21)17(22)11-29-19-10-14(2-7-18(19)26)8-9-31(27,28)16-5-3-15(4-6-16)30-12-20(23,24)25/h2-10,13,17,26H,11-12H2,1H3/b9-8+.
What are the key properties of 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol?
2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol has a molecular weight of 588.24 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromobutoxy)-4-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylethenyl]phenol is sourced from PubChem (CID 175532473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).