1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

C35H26F6O4S — CID 58133162

IUPAC1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OCc5ccccc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C35H26F6O4S/c1-24-7-19-31(20-8-24)46(42,43)32-21-17-30(18-22-32)45-29-15-11-27(12-16-29)33(34(36,37)38,35(39,40)41)26-9-13-28(14-10-26)44-23-25-5-3-2-4-6-25/h2-22H,23H2,1H3
InChIKeyQASUCUSNPWROFO-UHFFFAOYSA-N
MW656.64 g/mol
LogP9.61
Rot. Bonds9

About 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 58133162) has the molecular formula C35H26F6O4S and a molecular weight of 656.64 g/mol. Its IUPAC name is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
PubChem CID58133162
Molecular FormulaC35H26F6O4S
Molecular Weight656.64 g/mol
Exact Mass656.15
IUPAC Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OCc5ccccc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C35H26F6O4S/c1-24-7-19-31(20-8-24)46(42,43)32-21-17-30(18-22-32)45-29-15-11-27(12-16-29)33(34(36,37)38,35(39,40)41)26-9-13-28(14-10-26)44-23-25-5-3-2-4-6-25/h2-22H,23H2,1H3
InChIKeyQASUCUSNPWROFO-UHFFFAOYSA-N
XLogP9.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
US9771320, Example 127
CID 118220718
US9771320, Example 133
CID 118220788
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411
1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
CID 101401560
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623285
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307
(1E)-2,2-difluoro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethylidene]spiro[2.5]octane
CID 16098181
Bis(4-benzyloxyphenyl) sulphone
CID 3018101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 58133162) is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(OCc5ccccc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is QASUCUSNPWROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6O4S/c1-24-7-19-31(20-8-24)46(42,43)32-21-17-30(18-22-32)45-29-15-11-27(12-16-29)33(34(36,37)38,35(39,40)41)26-9-13-28(14-10-26)44-23-25-5-3-2-4-6-25/h2-22H,23H2,1H3.
What are the key properties of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 656.64 g/mol, XLogP of 9.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 58133162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).