(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

C15H11ClFNO4S — CID 7361912

IUPAC(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO4S/c1-23-14-6-5-9(7-13(14)18(20)21)15(19)22-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3
InChIKeyIBFSRRWMYUZQJV-UHFFFAOYSA-N
MW355.77 g/mol
LogP4.47
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361912) has the molecular formula C15H11ClFNO4S and a molecular weight of 355.77 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361912
Molecular FormulaC15H11ClFNO4S
Molecular Weight355.77 g/mol
Exact Mass355.01
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO4S/c1-23-14-6-5-9(7-13(14)18(20)21)15(19)22-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3
InChIKeyIBFSRRWMYUZQJV-UHFFFAOYSA-N
XLogP4.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 54.47
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-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7361912) is (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is IBFSRRWMYUZQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4S/c1-23-14-6-5-9(7-13(14)18(20)21)15(19)22-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 355.77 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).