1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene

C20H14ClF3O2S — CID 101347484

IUPAC1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3O2S/c21-17-12-15(11-16(13-17)20(22,23)24)19(14-7-3-1-4-8-14)27(25,26)18-9-5-2-6-10-18/h1-13,19H
InChIKeyWUWUHZOQAJHMTC-UHFFFAOYSA-N
MW410.84 g/mol
LogP5.92
Rot. Bonds4

About 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene

1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene (PubChem CID 101347484) has the molecular formula C20H14ClF3O2S and a molecular weight of 410.84 g/mol. Its IUPAC name is 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene
PubChem CID101347484
Molecular FormulaC20H14ClF3O2S
Molecular Weight410.84 g/mol
Exact Mass410.04
IUPAC Name1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3O2S/c21-17-12-15(11-16(13-17)20(22,23)24)19(14-7-3-1-4-8-14)27(25,26)18-9-5-2-6-10-18/h1-13,19H
InChIKeyWUWUHZOQAJHMTC-UHFFFAOYSA-N
XLogP5.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
N-[1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N-methylpropan-2-amine
CID 123426290
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
(1R,2S)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171265752
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171271426
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131306985
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512014
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
N-(3,5-dichlorophenyl)-N-phenyl-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 91309099
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene (CID 101347484) is 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene is O=S(=O)(c1ccccc1)C(c1ccccc1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene?
The InChIKey is WUWUHZOQAJHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O2S/c21-17-12-15(11-16(13-17)20(22,23)24)19(14-7-3-1-4-8-14)27(25,26)18-9-5-2-6-10-18/h1-13,19H.
What are the key properties of 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene?
1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene has a molecular weight of 410.84 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(phenyl)methyl]-3-chloro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 101347484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).