2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate

C15H12F3NO5S — CID 166570781

IUPAC2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(CCOS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO5S/c16-15(17,18)13-3-1-2-4-14(13)25(22,23)24-10-9-11-5-7-12(8-6-11)19(20)21/h1-8H,9-10H2
InChIKeyXSWVGBCGVHIIQZ-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.56
Rot. Bonds6

About 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate

2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate (PubChem CID 166570781) has the molecular formula C15H12F3NO5S and a molecular weight of 375.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
PubChem CID166570781
Molecular FormulaC15H12F3NO5S
Molecular Weight375.32 g/mol
Exact Mass375.04
IUPAC Name2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(CCOS(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO5S/c16-15(17,18)13-3-1-2-4-14(13)25(22,23)24-10-9-11-5-7-12(8-6-11)19(20)21/h1-8H,9-10H2
InChIKeyXSWVGBCGVHIIQZ-UHFFFAOYSA-N
XLogP3.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
CID 173094933
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
CID 133398696
1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 110824973
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate (CID 166570781) is 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate is O=[N+]([O-])c1ccc(CCOS(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is XSWVGBCGVHIIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO5S/c16-15(17,18)13-3-1-2-4-14(13)25(22,23)24-10-9-11-5-7-12(8-6-11)19(20)21/h1-8H,9-10H2.
What are the key properties of 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate?
2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 375.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 166570781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).