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

C29H22F6O4S — CID 23557757

IUPAC1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-15-25(16-4-19)40(36,37)26-17-13-24(14-18-26)39-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(38-2)10-6-20/h3-18H,1-2H3
InChIKeyJYUGTTDJZSESSB-UHFFFAOYSA-N
MW580.55 g/mol
LogP8.04
Rot. Bonds7

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

1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 23557757) has the molecular formula C29H22F6O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
PubChem CID23557757
Molecular FormulaC29H22F6O4S
Molecular Weight580.55 g/mol
Exact Mass580.11
IUPAC Name1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-15-25(16-4-19)40(36,37)26-17-13-24(14-18-26)39-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(38-2)10-6-20/h3-18H,1-2H3
InChIKeyJYUGTTDJZSESSB-UHFFFAOYSA-N
XLogP8.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 23557757) is 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)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-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
The InChIKey is JYUGTTDJZSESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O4S/c1-19-3-15-25(16-4-19)40(36,37)26-17-13-24(14-18-26)39-23-11-7-21(8-12-23)27(28(30,31)32,29(33,34)35)20-5-9-22(38-2)10-6-20/h3-18H,1-2H3.
What are the key properties of 1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene?
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 580.55 g/mol, XLogP of 8.04, 7 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-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 23557757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).