1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone

C14H10Cl2O3S — CID 3008749

IUPAC1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(Cl)Cl
InChIInChI=1S/C14H10Cl2O3S/c15-14(16)13(17)10-6-8-12(9-7-10)20(18,19)11-4-2-1-3-5-11/h1-9,14H
InChIKeyLOHMAYZFXZBLBF-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone

1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone (PubChem CID 3008749) has the molecular formula C14H10Cl2O3S and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone
PubChem CID3008749
Molecular FormulaC14H10Cl2O3S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(Cl)Cl
InChIInChI=1S/C14H10Cl2O3S/c15-14(16)13(17)10-6-8-12(9-7-10)20(18,19)11-4-2-1-3-5-11/h1-9,14H
InChIKeyLOHMAYZFXZBLBF-UHFFFAOYSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
benzenesulfonylbenzene;oxalic acid
CID 67897674
2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile
CID 54404147
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
benzenesulfonylbenzene;ethane;methanol
CID 123145310
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-iodoethanone
CID 102574143
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
benzenesulfonylbenzene;formonitrile
CID 174749173
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone (CID 3008749) is 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone is O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(Cl)Cl.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone?
The InChIKey is LOHMAYZFXZBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c15-14(16)13(17)10-6-8-12(9-7-10)20(18,19)11-4-2-1-3-5-11/h1-9,14H.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone?
1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone has a molecular weight of 329.20 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone is sourced from PubChem (CID 3008749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).