2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone

C10H10ClIO3S — CID 102549716

IUPAC2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
SMILESCc1ccccc1C(=O)C(Cl)(I)S(C)(=O)=O
InChIInChI=1S/C10H10ClIO3S/c1-7-5-3-4-6-8(7)9(13)10(11,12)16(2,14)15/h3-6H,1-2H3
InChIKeyZOZWCFXRPGCBTP-UHFFFAOYSA-N
MW372.61 g/mol
LogP2.55
Rot. Bonds3

About 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone

2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone (PubChem CID 102549716) has the molecular formula C10H10ClIO3S and a molecular weight of 372.61 g/mol. Its IUPAC name is 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
PubChem CID102549716
Molecular FormulaC10H10ClIO3S
Molecular Weight372.61 g/mol
Exact Mass371.91
IUPAC Name2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone
SMILESCc1ccccc1C(=O)C(Cl)(I)S(C)(=O)=O
InChIInChI=1S/C10H10ClIO3S/c1-7-5-3-4-6-8(7)9(13)10(11,12)16(2,14)15/h3-6H,1-2H3
InChIKeyZOZWCFXRPGCBTP-UHFFFAOYSA-N
XLogP2.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.61
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
CID 102549704
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
CID 102549894
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114970123
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
N-iodo-N,2-dimethylbenzamide
CID 143099347
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone?
The IUPAC name of 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone (CID 102549716) is 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone is Cc1ccccc1C(=O)C(Cl)(I)S(C)(=O)=O.
What is the InChIKey of 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone?
The InChIKey is ZOZWCFXRPGCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIO3S/c1-7-5-3-4-6-8(7)9(13)10(11,12)16(2,14)15/h3-6H,1-2H3.
What are the key properties of 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone?
2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone has a molecular weight of 372.61 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-iodo-1-(2-methylphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 102549716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).