1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone

C10H11ClINO3S — CID 102549728

IUPAC1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
SMILESCCS(=O)(=O)C(Cl)(I)C(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11ClINO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6H,2,13H2,1H3
InChIKeyBOOYHMWYILCVSA-UHFFFAOYSA-N
MW387.63 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone

1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone (PubChem CID 102549728) has the molecular formula C10H11ClINO3S and a molecular weight of 387.63 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
PubChem CID102549728
Molecular FormulaC10H11ClINO3S
Molecular Weight387.63 g/mol
Exact Mass386.92
IUPAC Name1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
SMILESCCS(=O)(=O)C(Cl)(I)C(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11ClINO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6H,2,13H2,1H3
InChIKeyBOOYHMWYILCVSA-UHFFFAOYSA-N
XLogP2.21
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.63
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone?
The IUPAC name of 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone (CID 102549728) is 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone.
What is the SMILES notation for 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone?
The canonical SMILES for 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone is CCS(=O)(=O)C(Cl)(I)C(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone?
The InChIKey is BOOYHMWYILCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClINO3S/c1-2-17(15,16)10(11,12)9(14)7-3-5-8(13)6-4-7/h3-6H,2,13H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone?
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone has a molecular weight of 387.63 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone is sourced from PubChem (CID 102549728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).