1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene

C26H16F6O4S2 — CID 11678602

IUPAC1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cc(-c2ccccc2)c(-c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H16F6O4S2/c27-25(28,29)37(33,34)21-16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)24(38(35,36)26(30,31)32)23(21)19-14-8-3-9-15-19/h1-16H
InChIKeyZCXVPFTXJSUNSW-UHFFFAOYSA-N
MW570.53 g/mol
LogP7.27
Rot. Bonds5

About 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene

1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene (PubChem CID 11678602) has the molecular formula C26H16F6O4S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene
PubChem CID11678602
Molecular FormulaC26H16F6O4S2
Molecular Weight570.53 g/mol
Exact Mass570.04
IUPAC Name1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cc(-c2ccccc2)c(-c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H16F6O4S2/c27-25(28,29)37(33,34)21-16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)24(38(35,36)26(30,31)32)23(21)19-14-8-3-9-15-19/h1-16H
InChIKeyZCXVPFTXJSUNSW-UHFFFAOYSA-N
XLogP7.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene (CID 11678602) is 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene is O=S(=O)(c1cc(-c2ccccc2)c(-c2ccccc2)c(S(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene?
The InChIKey is ZCXVPFTXJSUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O4S2/c27-25(28,29)37(33,34)21-16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)24(38(35,36)26(30,31)32)23(21)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene?
1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene has a molecular weight of 570.53 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triphenyl-3,5-bis(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 11678602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).