1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene

C20H14F4O6S2 — CID 88914084

IUPAC1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
SMILESCOc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H14F4O6S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14/h3-10H,1-2H3
InChIKeyIHSPXEPNSDBLHL-UHFFFAOYSA-N
MW490.45 g/mol
LogP3.93
Rot. Bonds6

About 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene

1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene (PubChem CID 88914084) has the molecular formula C20H14F4O6S2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
PubChem CID88914084
Molecular FormulaC20H14F4O6S2
Molecular Weight490.45 g/mol
Exact Mass490.02
IUPAC Name1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
SMILESCOc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1
InChIInChI=1S/C20H14F4O6S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14/h3-10H,1-2H3
InChIKeyIHSPXEPNSDBLHL-UHFFFAOYSA-N
XLogP3.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)sulfonyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene (CID 88914084) is 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene is COc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
The InChIKey is IHSPXEPNSDBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4O6S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene has a molecular weight of 490.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene is sourced from PubChem (CID 88914084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).