[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate

C15H11F2NO5S — CID 135004075

IUPAC[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11F2NO5S/c1-10-2-8-13(9-3-10)24(21,22)23-14(15(16)17)11-4-6-12(7-5-11)18(19)20/h2-9H,1H3
InChIKeyROCDZXCCRBIZCA-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.87
Rot. Bonds5

About [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate

[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 135004075) has the molecular formula C15H11F2NO5S and a molecular weight of 355.32 g/mol. Its IUPAC name is [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID135004075
Molecular FormulaC15H11F2NO5S
Molecular Weight355.32 g/mol
Exact Mass355.03
IUPAC Name[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11F2NO5S/c1-10-2-8-13(9-3-10)24(21,22)23-14(15(16)17)11-4-6-12(7-5-11)18(19)20/h2-9H,1H3
InChIKeyROCDZXCCRBIZCA-UHFFFAOYSA-N
XLogP3.87
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

p-Toluenesulfonic acid, m-nitrophenyl ester
CID 94890
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
CID 94970
2-(2-Nitrophenyl)ethyl p-toluenesulfonate
CID 562663
Rac-1,1,1-trifluoro-2-(4-(4-nitrophenylsulfonyl)phenyl)propan-2-ol
CID 52942398
Toluene-4-sulfonic acid 1-methyl-2-(4-nitro-phenyl)-propyl ester
CID 5063291
N-[(4-nitrophenyl)methoxy]-1-phenylmethanesulfonamide
CID 177643117
(4-Nitrophenyl)methyl trifluoromethanesulfonate
CID 14112283
3-Fluoro-4-nitrophenyl 4-methylbenzene-1-sulfonate
CID 57476920
2-Nitrobenzyl tosylate
CID 561663
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685
2-(4-Methylbenzene-1-sulfonyl)-3-(4-nitrophenyl)oxaziridine
CID 12598047

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate (CID 135004075) is [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is ROCDZXCCRBIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5S/c1-10-2-8-13(9-3-10)24(21,22)23-14(15(16)17)11-4-6-12(7-5-11)18(19)20/h2-9H,1H3.
What are the key properties of [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 355.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135004075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).