(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

C15H12ClNO6S — CID 2620435

IUPAC(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO6S/c1-24(21,22)14-7-6-10(8-13(14)17(19)20)15(18)23-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyWOZNDESOCFOFNQ-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.01
Rot. Bonds5

About (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620435) has the molecular formula C15H12ClNO6S and a molecular weight of 369.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620435
Molecular FormulaC15H12ClNO6S
Molecular Weight369.78 g/mol
Exact Mass369.01
IUPAC Name(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO6S/c1-24(21,22)14-7-6-10(8-13(14)17(19)20)15(18)23-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyWOZNDESOCFOFNQ-UHFFFAOYSA-N
XLogP3.01
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.01
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-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 2620435) is (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is WOZNDESOCFOFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S/c1-24(21,22)14-7-6-10(8-13(14)17(19)20)15(18)23-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 369.78 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).