1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene

C14H9ClF4O2S — CID 118331676

IUPAC1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F
InChIInChI=1S/C14H9ClF4O2S/c1-8-3-2-4-10(13(8)16)11-7-9(5-6-12(11)15)22(20,21)14(17,18)19/h2-7H,1H3
InChIKeyOTXBEFBHRPLPQJ-UHFFFAOYSA-N
MW352.74 g/mol
LogP4.75
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene

1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene (PubChem CID 118331676) has the molecular formula C14H9ClF4O2S and a molecular weight of 352.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene
PubChem CID118331676
Molecular FormulaC14H9ClF4O2S
Molecular Weight352.74 g/mol
Exact Mass351.99
IUPAC Name1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F
InChIInChI=1S/C14H9ClF4O2S/c1-8-3-2-4-10(13(8)16)11-7-9(5-6-12(11)15)22(20,21)14(17,18)19/h2-7H,1H3
InChIKeyOTXBEFBHRPLPQJ-UHFFFAOYSA-N
XLogP4.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene (CID 118331676) is 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene is Cc1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene?
The InChIKey is OTXBEFBHRPLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4O2S/c1-8-3-2-4-10(13(8)16)11-7-9(5-6-12(11)15)22(20,21)14(17,18)19/h2-7H,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene?
1-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene has a molecular weight of 352.74 g/mol, XLogP of 4.75, 2 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]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 118331676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).