[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone

C35H30F8O5S — CID 88968690

IUPAC[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C(C)(CC)CC)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C35H30F8O5S/c1-6-17(4)47-18-9-13-20(14-10-18)49(45,46)21-15-11-19(12-16-21)48-34-31(42)27(38)23(28(39)32(34)43)33(44)22-25(36)29(40)24(30(41)26(22)37)35(5,7-2)8-3/h9-17H,6-8H2,1-5H3
InChIKeyXDAQBCPXWKGBHX-UHFFFAOYSA-N
MW714.67 g/mol
LogP9.91
Rot. Bonds12

About [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone

[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone (PubChem CID 88968690) has the molecular formula C35H30F8O5S and a molecular weight of 714.67 g/mol. Its IUPAC name is [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone
PubChem CID88968690
Molecular FormulaC35H30F8O5S
Molecular Weight714.67 g/mol
Exact Mass714.17
IUPAC Name[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C(C)(CC)CC)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C35H30F8O5S/c1-6-17(4)47-18-9-13-20(14-10-18)49(45,46)21-15-11-19(12-16-21)48-34-31(42)27(38)23(28(39)32(34)43)33(44)22-25(36)29(40)24(30(41)26(22)37)35(5,7-2)8-3/h9-17H,6-8H2,1-5H3
InChIKeyXDAQBCPXWKGBHX-UHFFFAOYSA-N
XLogP9.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.67
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene
CID 88968679
[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
4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone
CID 143959662
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 4263643
4-butan-2-yloxybenzoic acid
CID 5132695
1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
CID 89201483
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
5-[4-[4-(4-butan-2-yloxyphenyl)phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
CID 89031179
lithium;(4-butan-2-yloxyphenyl)phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone;hydride
CID 173244242

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone?
The IUPAC name of [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) is [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone?
The canonical SMILES for [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone is CCC(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(C(=O)c4c(F)c(F)c(C(C)(CC)CC)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone?
The InChIKey is XDAQBCPXWKGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8O5S/c1-6-17(4)47-18-9-13-20(14-10-18)49(45,46)21-15-11-19(12-16-21)48-34-31(42)27(38)23(28(39)32(34)43)33(44)22-25(36)29(40)24(30(41)26(22)37)35(5,7-2)8-3/h9-17H,6-8H2,1-5H3.
What are the key properties of [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone?
[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone has a molecular weight of 714.67 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone is sourced from PubChem (CID 88968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).