ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate

C16H14ClIO4S — CID 138974949

IUPACethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14ClIO4S/c1-2-22-16(19)15(13-9-8-11(17)10-14(13)18)23(20,21)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
InChIKeyXFIYBIJYRIHCRO-UHFFFAOYSA-N
MW464.71 g/mol
LogP4.02
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate

ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate (PubChem CID 138974949) has the molecular formula C16H14ClIO4S and a molecular weight of 464.71 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate
PubChem CID138974949
Molecular FormulaC16H14ClIO4S
Molecular Weight464.71 g/mol
Exact Mass463.93
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1I)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14ClIO4S/c1-2-22-16(19)15(13-9-8-11(17)10-14(13)18)23(20,21)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
InChIKeyXFIYBIJYRIHCRO-UHFFFAOYSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
ethyl 2-(4-chloro-2-iodoanilino)butanoate
CID 107634979
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
CID 131880668
CID 131880668
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate (CID 138974949) is ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate is CCOC(=O)C(c1ccc(Cl)cc1I)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate?
The InChIKey is XFIYBIJYRIHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIO4S/c1-2-22-16(19)15(13-9-8-11(17)10-14(13)18)23(20,21)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate has a molecular weight of 464.71 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate is sourced from PubChem (CID 138974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).