(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C21H12ClF4NO4S — CID 2537241

IUPAC(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCc1ccc(F)cc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H12ClF4NO4S/c22-16-10-14(23)7-5-12(16)11-31-20(28)15-3-1-2-4-18(15)32-19-8-6-13(21(24,25)26)9-17(19)27(29)30/h1-10H,11H2
InChIKeyJNQHVDDSKVAJBU-UHFFFAOYSA-N
MW485.84 g/mol
LogP6.91
Rot. Bonds6

About (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2537241) has the molecular formula C21H12ClF4NO4S and a molecular weight of 485.84 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID2537241
Molecular FormulaC21H12ClF4NO4S
Molecular Weight485.84 g/mol
Exact Mass485.01
IUPAC Name(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCc1ccc(F)cc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H12ClF4NO4S/c22-16-10-14(23)7-5-12(16)11-31-20(28)15-3-1-2-4-18(15)32-19-8-6-13(21(24,25)26)9-17(19)27(29)30/h1-10H,11H2
InChIKeyJNQHVDDSKVAJBU-UHFFFAOYSA-N
XLogP6.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 56.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2537241) is (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(OCc1ccc(F)cc1Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is JNQHVDDSKVAJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4NO4S/c22-16-10-14(23)7-5-12(16)11-31-20(28)15-3-1-2-4-18(15)32-19-8-6-13(21(24,25)26)9-17(19)27(29)30/h1-10H,11H2.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
(2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 485.84 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).