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

C15H11ClFNO6S — CID 2620437

IUPAC(2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO6S/c1-25(22,23)14-6-5-9(7-13(14)18(20)21)15(19)24-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3
InChIKeyWLSSYJDXIKDFIX-UHFFFAOYSA-N
MW387.77 g/mol
LogP3.15
Rot. Bonds5

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

(2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620437) has the molecular formula C15H11ClFNO6S and a molecular weight of 387.77 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620437
Molecular FormulaC15H11ClFNO6S
Molecular Weight387.77 g/mol
Exact Mass387.00
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO6S/c1-25(22,23)14-6-5-9(7-13(14)18(20)21)15(19)24-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3
InChIKeyWLSSYJDXIKDFIX-UHFFFAOYSA-N
XLogP3.15
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 2620437) is (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is WLSSYJDXIKDFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO6S/c1-25(22,23)14-6-5-9(7-13(14)18(20)21)15(19)24-8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 387.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).