2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate

C17H16ClF3O4S — CID 57179099

IUPAC2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(Oc1ccccc1)OS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H16ClF3O4S/c1-3-16(2,24-13-7-5-4-6-8-13)25-26(22,23)15-11-12(17(19,20)21)9-10-14(15)18/h4-11H,3H2,1-2H3
InChIKeyUYGLLTVKPIWKLN-UHFFFAOYSA-N
MW408.83 g/mol
LogP5.27
Rot. Bonds6

About 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate

2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 57179099) has the molecular formula C17H16ClF3O4S and a molecular weight of 408.83 g/mol. Its IUPAC name is 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID57179099
Molecular FormulaC17H16ClF3O4S
Molecular Weight408.83 g/mol
Exact Mass408.04
IUPAC Name2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(Oc1ccccc1)OS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H16ClF3O4S/c1-3-16(2,24-13-7-5-4-6-8-13)25-26(22,23)15-11-12(17(19,20)21)9-10-14(15)18/h4-11H,3H2,1-2H3
InChIKeyUYGLLTVKPIWKLN-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 57179099) is 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate is CCC(C)(Oc1ccccc1)OS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is UYGLLTVKPIWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O4S/c1-3-16(2,24-13-7-5-4-6-8-13)25-26(22,23)15-11-12(17(19,20)21)9-10-14(15)18/h4-11H,3H2,1-2H3.
What are the key properties of 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 408.83 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).