1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene

C27H24F8O4S — CID 88968684

IUPAC1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene
SMILESCCC(C)(CC)c1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(Oc3ccc(OC(C)C)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C27H24F8O4S/c1-6-27(5,7-2)15-16(28)20(32)25(21(33)17(15)29)40(36,37)26-22(34)18(30)24(19(31)23(26)35)39-14-10-8-13(9-11-14)38-12(3)4/h8-12H,6-7H2,1-5H3
InChIKeyHKUWQRXWTFGBEP-UHFFFAOYSA-N
MW596.54 g/mol
LogP8.29
Rot. Bonds9

About 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene

1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene (PubChem CID 88968684) has the molecular formula C27H24F8O4S and a molecular weight of 596.54 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene
PubChem CID88968684
Molecular FormulaC27H24F8O4S
Molecular Weight596.54 g/mol
Exact Mass596.13
IUPAC Name1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene
SMILESCCC(C)(CC)c1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(Oc3ccc(OC(C)C)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C27H24F8O4S/c1-6-27(5,7-2)15-16(28)20(32)25(21(33)17(15)29)40(36,37)26-22(34)18(30)24(19(31)23(26)35)39-14-10-8-13(9-11-14)38-12(3)4/h8-12H,6-7H2,1-5H3
InChIKeyHKUWQRXWTFGBEP-UHFFFAOYSA-N
XLogP8.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 58.29
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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Related Compounds

[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone
CID 88968690
[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone
CID 88530331
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 4263643
2,6-difluoro-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46595987
1-(2-phenylpropan-2-yl)-4-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]benzene
CID 155694440
1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene
CID 88879117
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
1-[4-[1-[4-[1,1-bis[4-[1,1-bis[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethyl]phenyl]ethyl]phenyl]-1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]ethyl]phenoxy]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 155045911
N-(2-tert-butylsulfonylethyl)-4-propan-2-yloxyaniline
CID 106723144
4-(4-propan-2-yloxyphenoxy)benzenesulfonyl chloride
CID 16740705
4-propan-2-yloxy-N-(2-propylsulfonylethyl)aniline
CID 106723145
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-propan-2-yloxybenzenesulfonamide
CID 110291474

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene (CID 88968684) is 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene is CCC(C)(CC)c1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(Oc3ccc(OC(C)C)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene?
The InChIKey is HKUWQRXWTFGBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F8O4S/c1-6-27(5,7-2)15-16(28)20(32)25(21(33)17(15)29)40(36,37)26-22(34)18(30)24(19(31)23(26)35)39-14-10-8-13(9-11-14)38-12(3)4/h8-12H,6-7H2,1-5H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene?
1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene has a molecular weight of 596.54 g/mol, XLogP of 8.29, 9 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-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene is sourced from PubChem (CID 88968684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).