1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone

C9H9ClINO3S — CID 102549711

IUPAC1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(I)C(=O)c1cccc(N)c1
InChIInChI=1S/C9H9ClINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5H,12H2,1H3
InChIKeyRTBXYQBBBAJVCW-UHFFFAOYSA-N
MW373.60 g/mol
LogP1.82
Rot. Bonds3

About 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone

1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone (PubChem CID 102549711) has the molecular formula C9H9ClINO3S and a molecular weight of 373.60 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
PubChem CID102549711
Molecular FormulaC9H9ClINO3S
Molecular Weight373.60 g/mol
Exact Mass372.90
IUPAC Name1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(I)C(=O)c1cccc(N)c1
InChIInChI=1S/C9H9ClINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5H,12H2,1H3
InChIKeyRTBXYQBBBAJVCW-UHFFFAOYSA-N
XLogP1.82
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 51.82
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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Related Compounds

1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
CID 102549750
2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
CID 102549721
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
CID 159954068
3-aminobenzoic acid;ethyl methanesulfonate
CID 87944736
1-(4-aminophenyl)-2-chloro-2-ethylsulfonyl-2-iodoethanone
CID 102549728
1-(3-aminophenyl)-2,2-dimethylpentan-1-one
CID 151174957
1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
CID 102550424
3-aminobenzoic acid;prop-1-yne
CID 88718779
2-chloro-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549723
3-aminobenzoic acid;ethoxyethane
CID 70021717
(3-aminobenzoyl)azanium
CID 142343873

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The IUPAC name of 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone (CID 102549711) is 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The canonical SMILES for 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone is CS(=O)(=O)C(Cl)(I)C(=O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
The InChIKey is RTBXYQBBBAJVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5H,12H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone?
1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone has a molecular weight of 373.60 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone is sourced from PubChem (CID 102549711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).