2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate

C10H9F3O3S — CID 85308567

IUPAC2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=C(F)C(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3
InChIKeyOJRFVQVTRZONNA-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.78
Rot. Bonds4

About 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate

2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate (PubChem CID 85308567) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
PubChem CID85308567
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=C(F)C(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3
InChIKeyOJRFVQVTRZONNA-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 87702131
CID 87702131
[(2Z,4E)-4-ethyl-1,1,2-trifluorohexa-2,4-dien-3-yl] 4-methylbenzenesulfonate
CID 10969683
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
CID 139788027
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
amino 4-methylbenzenesulfonate
CID 10965249

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate (CID 85308567) is 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC=C(F)C(F)F)cc1.
What is the InChIKey of 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate?
The InChIKey is OJRFVQVTRZONNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3.
What are the key properties of 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate?
2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate has a molecular weight of 266.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 85308567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).