(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate

C13H6Cl2F3NO6S — CID 118555564

IUPAC(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate
SMILESO=[N+]([O-])c1cc(Cl)c(OS(=O)(=O)Oc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C13H6Cl2F3NO6S/c14-10-5-8(19(20)21)6-11(15)12(10)25-26(22,23)24-9-3-1-7(2-4-9)13(16,17)18/h1-6H
InChIKeySNDIFKZDMDMHPA-UHFFFAOYSA-N
MW432.16 g/mol
LogP4.62
Rot. Bonds5

About (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate

(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate (PubChem CID 118555564) has the molecular formula C13H6Cl2F3NO6S and a molecular weight of 432.16 g/mol. Its IUPAC name is (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate.

Molecular Properties

Compound Name(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate
PubChem CID118555564
Molecular FormulaC13H6Cl2F3NO6S
Molecular Weight432.16 g/mol
Exact Mass430.92
IUPAC Name(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate
SMILESO=[N+]([O-])c1cc(Cl)c(OS(=O)(=O)Oc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C13H6Cl2F3NO6S/c14-10-5-8(19(20)21)6-11(15)12(10)25-26(22,23)24-9-3-1-7(2-4-9)13(16,17)18/h1-6H
InChIKeySNDIFKZDMDMHPA-UHFFFAOYSA-N
XLogP4.62
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
(3-fluoro-4-nitrophenyl) phenyl sulfate
CID 11289945
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate?
The IUPAC name of (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate (CID 118555564) is (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate.
What is the SMILES notation for (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate?
The canonical SMILES for (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate is O=[N+]([O-])c1cc(Cl)c(OS(=O)(=O)Oc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate?
The InChIKey is SNDIFKZDMDMHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO6S/c14-10-5-8(19(20)21)6-11(15)12(10)25-26(22,23)24-9-3-1-7(2-4-9)13(16,17)18/h1-6H.
What are the key properties of (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate?
(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate has a molecular weight of 432.16 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate is sourced from PubChem (CID 118555564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).