phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone

C14H9Cl3O3S — CID 20582687

IUPACphenyl-[4-(trichloromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyKBDQSDIUYXIUTN-UHFFFAOYSA-N
MW363.65 g/mol
LogP4.02
Rot. Bonds3

About phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone

phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone (PubChem CID 20582687) has the molecular formula C14H9Cl3O3S and a molecular weight of 363.65 g/mol. Its IUPAC name is phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(trichloromethylsulfonyl)phenyl]methanone
PubChem CID20582687
Molecular FormulaC14H9Cl3O3S
Molecular Weight363.65 g/mol
Exact Mass361.93
IUPAC Namephenyl-[4-(trichloromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyKBDQSDIUYXIUTN-UHFFFAOYSA-N
XLogP4.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 54.02
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
4-benzoylbenzenesulfonamide
CID 70209200
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
phenyl-[4-(trimethyl-λ4-sulfanyl)phenyl]methanone
CID 126595551
diphenylmethanone
CID 3102
[4-[chloro(diphenyl)methyl]phenyl]-phenylmethanone
CID 12666774
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone?
The IUPAC name of phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone (CID 20582687) is phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone?
The canonical SMILES for phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone is O=C(c1ccccc1)c1ccc(S(=O)(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone?
The InChIKey is KBDQSDIUYXIUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O3S/c15-14(16,17)21(19,20)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone?
phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone has a molecular weight of 363.65 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(trichloromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 20582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).