ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate

C15H12INO4S — CID 91878083

IUPACethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12INO4S/c1-2-21-15(18)10-3-8-14(13(9-10)17(19)20)22-12-6-4-11(16)5-7-12/h3-9H,2H2,1H3
InChIKeyZCGKZSYIRRPMSP-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.53
Rot. Bonds5

About ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate

ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 91878083) has the molecular formula C15H12INO4S and a molecular weight of 429.24 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
PubChem CID91878083
Molecular FormulaC15H12INO4S
Molecular Weight429.24 g/mol
Exact Mass428.95
IUPAC Nameethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12INO4S/c1-2-21-15(18)10-3-8-14(13(9-10)17(19)20)22-12-6-4-11(16)5-7-12/h3-9H,2H2,1H3
InChIKeyZCGKZSYIRRPMSP-UHFFFAOYSA-N
XLogP4.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4832617
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate (CID 91878083) is ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate is CCOC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is ZCGKZSYIRRPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4S/c1-2-21-15(18)10-3-8-14(13(9-10)17(19)20)22-12-6-4-11(16)5-7-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 429.24 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 91878083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).