1-(benzenesulfonyl)-3-(trifluoromethyl)benzene

C13H9F3O2S — CID 70165931

IUPAC1-(benzenesulfonyl)-3-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)10-5-4-8-12(9-10)19(17,18)11-6-2-1-3-7-11/h1-9H
InChIKeyPOALRLMSYYMIPN-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.54
Rot. Bonds2

About 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene

1-(benzenesulfonyl)-3-(trifluoromethyl)benzene (PubChem CID 70165931) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(trifluoromethyl)benzene
PubChem CID70165931
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name1-(benzenesulfonyl)-3-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)10-5-4-8-12(9-10)19(17,18)11-6-2-1-3-7-11/h1-9H
InChIKeyPOALRLMSYYMIPN-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene (CID 70165931) is 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene is O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene?
The InChIKey is POALRLMSYYMIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)10-5-4-8-12(9-10)19(17,18)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene?
1-(benzenesulfonyl)-3-(trifluoromethyl)benzene has a molecular weight of 286.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 70165931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).