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

C16H14ClNO6S — CID 1486839

IUPACethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO6S/c1-2-24-16(19)11-3-8-15(18(20)21)12(9-11)10-25(22,23)14-6-4-13(17)5-7-14/h3-9H,2,10H2,1H3
InChIKeySEHSUMOUWUIOQG-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate (PubChem CID 1486839) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
PubChem CID1486839
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Nameethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO6S/c1-2-24-16(19)11-3-8-15(18(20)21)12(9-11)10-25(22,23)14-6-4-13(17)5-7-14/h3-9H,2,10H2,1H3
InChIKeySEHSUMOUWUIOQG-UHFFFAOYSA-N
XLogP3.40
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.40
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 ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate (CID 1486839) is ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
The InChIKey is SEHSUMOUWUIOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-2-24-16(19)11-3-8-15(18(20)21)12(9-11)10-25(22,23)14-6-4-13(17)5-7-14/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate?
ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate has a molecular weight of 383.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoate is sourced from PubChem (CID 1486839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).