methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate

C15H12ClNO6S — CID 1484305

IUPACmethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO6S/c1-23-15(18)10-2-7-14(17(19)20)11(8-10)9-24(21,22)13-5-3-12(16)4-6-13/h2-8H,9H2,1H3
InChIKeySMEOJIRAXUAZCH-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.01
Rot. Bonds5

About methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate

methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate (PubChem CID 1484305) has the molecular formula C15H12ClNO6S and a molecular weight of 369.78 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
PubChem CID1484305
Molecular FormulaC15H12ClNO6S
Molecular Weight369.78 g/mol
Exact Mass369.01
IUPAC Namemethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO6S/c1-23-15(18)10-2-7-14(17(19)20)11(8-10)9-24(21,22)13-5-3-12(16)4-6-13/h2-8H,9H2,1H3
InChIKeySMEOJIRAXUAZCH-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 methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate (CID 1484305) is methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The InChIKey is SMEOJIRAXUAZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S/c1-23-15(18)10-2-7-14(17(19)20)11(8-10)9-24(21,22)13-5-3-12(16)4-6-13/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-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 methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate is sourced from PubChem (CID 1484305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).