[2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate

C15H11F3O3S — CID 135004078

IUPAC[2,2-difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC(=C(F)F)C2=CC(=CC=C2)F
InChIInChI=1S/C15H11F3O3S/c1-10-5-7-13(8-6-10)22(19,20)21-14(15(17)18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyUBLJXFIQRSMTGU-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.10
Rot. Bonds4

About [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate

[2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 135004078) has the molecular formula C15H11F3O3S and a molecular weight of 328.30 g/mol. Its IUPAC name is [2,2-difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID135004078
Molecular FormulaC15H11F3O3S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Name[2,2-difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC(=C(F)F)C2=CC(=CC=C2)F
InChIInChI=1S/C15H11F3O3S/c1-10-5-7-13(8-6-10)22(19,20)21-14(15(17)18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyUBLJXFIQRSMTGU-UHFFFAOYSA-N
XLogP4.10
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity501

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-Benzyloxy-4-methyl-benzenesulfonamide
CID 3847322
Benzyl tosylate
CID 160558
Phenyl p-toluenesulfonate
CID 223146
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 4-sulfamoyl-benzyl ester
CID 10788101
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
Benzhydryl 4-methylbenzenesulfonate
CID 227987
Phenethyl tosylate
CID 20522
2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
[2,2,2-Trifluoro-1-(4-methylphenyl)ethyl] 4-methylbenzenesulfonate
CID 285388

Frequently Asked Questions

What is the IUPAC name of [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate (CID 135004078) is [2,2-difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate is CC1=CC=C(C=C1)S(=O)(=O)OC(=C(F)F)C2=CC(=CC=C2)F.
What is the InChIKey of [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is UBLJXFIQRSMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3S/c1-10-5-7-13(8-6-10)22(19,20)21-14(15(17)18)11-3-2-4-12(16)9-11/h2-9H,1H3.
What are the key properties of [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 328.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135004078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).