[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate

C13H14ClF3O3S — CID 101053325

IUPAC[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c1-8(2)9(3)6-10-7-11(14)4-5-12(10)20-21(18,19)13(15,16)17/h4-5,7H,6H2,1-3H3
InChIKeySZRXZLMBCPYYRX-UHFFFAOYSA-N
MW342.77 g/mol
LogP4.47
Rot. Bonds4

About [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate

[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate (PubChem CID 101053325) has the molecular formula C13H14ClF3O3S and a molecular weight of 342.77 g/mol. Its IUPAC name is [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
PubChem CID101053325
Molecular FormulaC13H14ClF3O3S
Molecular Weight342.77 g/mol
Exact Mass342.03
IUPAC Name[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c1-8(2)9(3)6-10-7-11(14)4-5-12(10)20-21(18,19)13(15,16)17/h4-5,7H,6H2,1-3H3
InChIKeySZRXZLMBCPYYRX-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate
CID 158754838

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate (CID 101053325) is [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate is CC(C)=C(C)Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate?
The InChIKey is SZRXZLMBCPYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3S/c1-8(2)9(3)6-10-7-11(14)4-5-12(10)20-21(18,19)13(15,16)17/h4-5,7H,6H2,1-3H3.
What are the key properties of [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate?
[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate has a molecular weight of 342.77 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 101053325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).