[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

C16H13ClF3NO5S — CID 20816471

IUPAC[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO5S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)26-27(24,25)9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2
InChIKeyNNNPHEYZVAQPQB-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.97
Rot. Bonds7

About [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 20816471) has the molecular formula C16H13ClF3NO5S and a molecular weight of 423.80 g/mol. Its IUPAC name is [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID20816471
Molecular FormulaC16H13ClF3NO5S
Molecular Weight423.80 g/mol
Exact Mass423.02
IUPAC Name[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1c(Cl)cccc1-c1cccc(OS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO5S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)26-27(24,25)9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2
InChIKeyNNNPHEYZVAQPQB-UHFFFAOYSA-N
XLogP4.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 20816471) is [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is O=[N+]([O-])c1c(Cl)cccc1-c1cccc(OS(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is NNNPHEYZVAQPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO5S/c17-14-7-2-6-13(15(14)21(22)23)11-4-1-5-12(10-11)26-27(24,25)9-3-8-16(18,19)20/h1-2,4-7,10H,3,8-9H2.
What are the key properties of [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 423.80 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 20816471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).