4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene

C14H10BrF3O2S — CID 58521974

IUPAC4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3O2S/c1-21(19,20)13-8-11(15)6-7-12(13)9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3
InChIKeyFIPYUABAQWQEKJ-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.54
Rot. Bonds2

About 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene

4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 58521974) has the molecular formula C14H10BrF3O2S and a molecular weight of 379.20 g/mol. Its IUPAC name is 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene
PubChem CID58521974
Molecular FormulaC14H10BrF3O2S
Molecular Weight379.20 g/mol
Exact Mass377.95
IUPAC Name4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3O2S/c1-21(19,20)13-8-11(15)6-7-12(13)9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3
InChIKeyFIPYUABAQWQEKJ-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene (CID 58521974) is 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene is CS(=O)(=O)c1cc(Br)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is FIPYUABAQWQEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3O2S/c1-21(19,20)13-8-11(15)6-7-12(13)9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3.
What are the key properties of 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene?
4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 379.20 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 58521974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).