2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C23H17ClF3NO7S — CID 14050048

IUPAC2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCS(=O)(=O)Cc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H17ClF3NO7S/c24-19-12-16(23(25,26)27)6-9-21(19)35-17-7-8-20(28(30)31)18(13-17)22(29)34-10-11-36(32,33)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyHHJYPUJHAATKSU-UHFFFAOYSA-N
MW543.90 g/mol
LogP5.83
Rot. Bonds9

About 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 14050048) has the molecular formula C23H17ClF3NO7S and a molecular weight of 543.90 g/mol. Its IUPAC name is 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID14050048
Molecular FormulaC23H17ClF3NO7S
Molecular Weight543.90 g/mol
Exact Mass543.04
IUPAC Name2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESO=C(OCCS(=O)(=O)Cc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H17ClF3NO7S/c24-19-12-16(23(25,26)27)6-9-21(19)35-17-7-8-20(28(30)31)18(13-17)22(29)34-10-11-36(32,33)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyHHJYPUJHAATKSU-UHFFFAOYSA-N
XLogP5.83
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
1,3-oxazol-5-ylmethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19097250
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 14050048) is 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is O=C(OCCS(=O)(=O)Cc1ccccc1)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is HHJYPUJHAATKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO7S/c24-19-12-16(23(25,26)27)6-9-21(19)35-17-7-8-20(28(30)31)18(13-17)22(29)34-10-11-36(32,33)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2.
What are the key properties of 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 543.90 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 14050048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).