(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

C17H19F3O2S — CID 70913740

IUPAC(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C(C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C17H19F3O2S/c1-10-12(3)16(13(4)11(2)15(10)17(18,19)20)23(21,22)14-8-6-5-7-9-14/h5-10,12H,1-4H3/t10?,12-/m1/s1
InChIKeyGTXYSPZOLOZTGZ-TVKKRMFBSA-N
MW344.40 g/mol
LogP4.90
Rot. Bonds2

About (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70913740) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70913740
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C(C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C17H19F3O2S/c1-10-12(3)16(13(4)11(2)15(10)17(18,19)20)23(21,22)14-8-6-5-7-9-14/h5-10,12H,1-4H3/t10?,12-/m1/s1
InChIKeyGTXYSPZOLOZTGZ-TVKKRMFBSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 70913740) is (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(C(F)(F)F)C(C)[C@@H](C)C(S(=O)(=O)c2ccccc2)=C1C.
What is the InChIKey of (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is GTXYSPZOLOZTGZ-TVKKRMFBSA-N. The full InChI is InChI=1S/C17H19F3O2S/c1-10-12(3)16(13(4)11(2)15(10)17(18,19)20)23(21,22)14-8-6-5-7-9-14/h5-10,12H,1-4H3/t10?,12-/m1/s1.
What are the key properties of (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 344.40 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70913740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).