1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene

C15H11ClF4O2S — CID 118335840

IUPAC1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene
SMILESCCc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F
InChIInChI=1S/C15H11ClF4O2S/c1-2-9-4-3-5-11(14(9)17)12-8-10(6-7-13(12)16)23(21,22)15(18,19)20/h3-8H,2H2,1H3
InChIKeyBXHDNUKZGIPLGK-UHFFFAOYSA-N
MW366.76 g/mol
LogP5.00
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene

1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene (PubChem CID 118335840) has the molecular formula C15H11ClF4O2S and a molecular weight of 366.76 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene
PubChem CID118335840
Molecular FormulaC15H11ClF4O2S
Molecular Weight366.76 g/mol
Exact Mass366.01
IUPAC Name1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene
SMILESCCc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F
InChIInChI=1S/C15H11ClF4O2S/c1-2-9-4-3-5-11(14(9)17)12-8-10(6-7-13(12)16)23(21,22)15(18,19)20/h3-8H,2H2,1H3
InChIKeyBXHDNUKZGIPLGK-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-(4-Chlorophenylsulfonyl)-2-methylpropyl)-1,4-difluorobenzene
CID 9906160
2-(1-(4-Chlorophenylsulfonyl)cyclohexyl)-1,4-difluorobenzene
CID 9929326
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-2-fluorobenzene
CID 44400790
1-{1-[(4-Chlorophenyl)sulfonyl]cyclohexyl}-3-fluorobenzene
CID 44400933
trans-1-(3-Allyl-1-(2,5-difluorophenyl)cyclohexylsulfonyl)-4-chlorobenzene
CID 44413653
cis-1-(3-Allyl-1-(2,5-difluorophenyl)cyclohexylsulfonyl)-4-chlorobenzene
CID 44413711
2-(((4-Chlorophenyl)sulfonyl)methyl)-1,4-difluorobenzene
CID 9901028
2-[1-(4-Chloro-benzenesulfonyl)-ethyl]-1,4-difluoro-benzene
CID 44400904
1-(4-Chlorophenyl)sulfonyl-2-(trifluoromethyl)benzene
CID 2797356
1-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-4-fluorobenzene
CID 9900832
4-Chlorophenyl 2-fluoro-3-methylbenzyl sulfone
CID 579257
5-(3,4-Dichlorophenyl)sulfonyl-2-fluoro-1,3-dimethylbenzene
CID 2804353

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene?
The IUPAC name of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene (CID 118335840) is 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene is CCc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene?
The InChIKey is BXHDNUKZGIPLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4O2S/c1-2-9-4-3-5-11(14(9)17)12-8-10(6-7-13(12)16)23(21,22)15(18,19)20/h3-8H,2H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene?
1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene has a molecular weight of 366.76 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene is sourced from PubChem (CID 118335840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).