1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene

C20H14F4O4S2 — CID 562911

IUPAC1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H14F4O4S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)17(23)20(18(24)16(19)22)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyYWTRXFJZMFWWQS-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.53
Rot. Bonds4

About 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene

1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene (PubChem CID 562911) has the molecular formula C20H14F4O4S2 and a molecular weight of 458.45 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene
PubChem CID562911
Molecular FormulaC20H14F4O4S2
Molecular Weight458.45 g/mol
Exact Mass458.03
IUPAC Name1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H14F4O4S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)17(23)20(18(24)16(19)22)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyYWTRXFJZMFWWQS-UHFFFAOYSA-N
XLogP4.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene (CID 562911) is 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(C)cc3)c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene?
The InChIKey is YWTRXFJZMFWWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4O4S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)17(23)20(18(24)16(19)22)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene?
1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene has a molecular weight of 458.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3,6-bis-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 562911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).