1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene

C15HF15O4S2 — CID 21024168

IUPAC1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESO=S(=O)(C(c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15HF15O4S2/c16-4-1(2-6(18)10(22)12(24)11(23)7(2)19)5(17)9(21)3(8(4)20)13(35(31,32)14(25,26)27)36(33,34)15(28,29)30/h13H
InChIKeyWAQPQROMZLOFSI-UHFFFAOYSA-N
MW594.27 g/mol
LogP5.47
Rot. Bonds4

About 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene

1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 21024168) has the molecular formula C15HF15O4S2 and a molecular weight of 594.27 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID21024168
Molecular FormulaC15HF15O4S2
Molecular Weight594.27 g/mol
Exact Mass593.91
IUPAC Name1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESO=S(=O)(C(c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15HF15O4S2/c16-4-1(2-6(18)10(22)12(24)11(23)7(2)19)5(17)9(21)3(8(4)20)13(35(31,32)14(25,26)27)36(33,34)15(28,29)30/h13H
InChIKeyWAQPQROMZLOFSI-UHFFFAOYSA-N
XLogP5.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.27
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene (CID 21024168) is 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene is O=S(=O)(C(c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is WAQPQROMZLOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15HF15O4S2/c16-4-1(2-6(18)10(22)12(24)11(23)7(2)19)5(17)9(21)3(8(4)20)13(35(31,32)14(25,26)27)36(33,34)15(28,29)30/h13H.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene?
1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 594.27 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 21024168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).