[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate

C18H16F2O5S — CID 132564563

IUPAC[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F)c1ccccc1
InChIInChI=1S/C18H16F2O5S/c1-12-8-10-15(11-9-12)26(22,23)25-17(18(19)20)16(24-13(2)21)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyLMIBPBPKVZXBQH-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.11
Rot. Bonds6

About [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate

[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate (PubChem CID 132564563) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
PubChem CID132564563
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F)c1ccccc1
InChIInChI=1S/C18H16F2O5S/c1-12-8-10-15(11-9-12)26(22,23)25-17(18(19)20)16(24-13(2)21)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyLMIBPBPKVZXBQH-UHFFFAOYSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
[4-(Chlorosulfonyl)phenyl]methyl acetate
CID 55279343
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2,2,2-Trifluoro-1-phenylethyl tosylcarbamate
CID 2844843

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate?
The IUPAC name of [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate (CID 132564563) is [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate.
What is the SMILES notation for [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate?
The canonical SMILES for [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate is CC(=O)OC(C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F)c1ccccc1.
What is the InChIKey of [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate?
The InChIKey is LMIBPBPKVZXBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-12-8-10-15(11-9-12)26(22,23)25-17(18(19)20)16(24-13(2)21)14-6-4-3-5-7-14/h3-11,16H,1-2H3.
What are the key properties of [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate?
[3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate has a molecular weight of 382.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate is sourced from PubChem (CID 132564563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).