(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate

C10H7ClF3NO5S — CID 90460096

IUPAC(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO5S/c1-2-3-6-4-7(11)5-8(15(16)17)9(6)20-21(18,19)10(12,13)14/h2,4-5H,1,3H2
InChIKeyZJSFMWCBPGLPOR-UHFFFAOYSA-N
MW345.68 g/mol
LogP3.21
Rot. Bonds5

About (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate

(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate (PubChem CID 90460096) has the molecular formula C10H7ClF3NO5S and a molecular weight of 345.68 g/mol. Its IUPAC name is (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
PubChem CID90460096
Molecular FormulaC10H7ClF3NO5S
Molecular Weight345.68 g/mol
Exact Mass344.97
IUPAC Name(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO5S/c1-2-3-6-4-7(11)5-8(15(16)17)9(6)20-21(18,19)10(12,13)14/h2,4-5H,1,3H2
InChIKeyZJSFMWCBPGLPOR-UHFFFAOYSA-N
XLogP3.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate (CID 90460096) is (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate is C=CCc1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate?
The InChIKey is ZJSFMWCBPGLPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO5S/c1-2-3-6-4-7(11)5-8(15(16)17)9(6)20-21(18,19)10(12,13)14/h2,4-5H,1,3H2.
What are the key properties of (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate?
(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate has a molecular weight of 345.68 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 90460096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).