[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate

C17H15F3O4S — CID 55352408

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C17H15F3O4S/c1-3-6-12-9-10-14(15(11-12)23-2)24-25(21,22)16-8-5-4-7-13(16)17(18,19)20/h3-11H,1-2H3/b6-3+
InChIKeyDIGDJBGGRPCTCP-ZZXKWVIFSA-N
MW372.36 g/mol
LogP4.51
Rot. Bonds5

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate (PubChem CID 55352408) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
PubChem CID55352408
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C17H15F3O4S/c1-3-6-12-9-10-14(15(11-12)23-2)24-25(21,22)16-8-5-4-7-13(16)17(18,19)20/h3-11H,1-2H3/b6-3+
InChIKeyDIGDJBGGRPCTCP-ZZXKWVIFSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.51
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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Related Compounds

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
CID 32940454
propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 164852801
2-methoxy-1-(2-methylbutan-2-yloxy)-4-[(Z)-prop-1-enyl]benzene
CID 177482757
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]aniline
CID 76946846
2-fluoro-1-methoxy-4-[(Z)-prop-1-enyl]benzene
CID 89214700
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 17393273

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate (CID 55352408) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate is C/C=C/c1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is DIGDJBGGRPCTCP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-3-6-12-9-10-14(15(11-12)23-2)24-25(21,22)16-8-5-4-7-13(16)17(18,19)20/h3-11H,1-2H3/b6-3+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 372.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 55352408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).