(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate

C29H22F6O4S — CID 18683142

IUPAC(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-9-25(10-4-19)39-40(36)26-17-15-24(16-18-26)38-23-13-7-21(8-14-23)27(28(30,31)32,29(33,34)35)20-5-11-22(37-2)12-6-20/h3-18H,1-2H3
InChIKeyHBIGYNGZLWVAJG-UHFFFAOYSA-N
MW580.55 g/mol
LogP8.31
Rot. Bonds8

About (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate

(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate (PubChem CID 18683142) has the molecular formula C29H22F6O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
PubChem CID18683142
Molecular FormulaC29H22F6O4S
Molecular Weight580.55 g/mol
Exact Mass580.11
IUPAC Name(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-9-25(10-4-19)39-40(36)26-17-15-24(16-18-26)38-23-13-7-21(8-14-23)27(28(30,31)32,29(33,34)35)20-5-11-22(37-2)12-6-20/h3-18H,1-2H3
InChIKeyHBIGYNGZLWVAJG-UHFFFAOYSA-N
XLogP8.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
(4,18-Dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate
CID 155550621
1,1,1,3,3,3-Hexafluoro-2,2-bis[4-(4-methylphenoxy)phenyl]propane
CID 22959506
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005
[(4-Methoxyphenyl)-(2,3,5,6-tetrafluoro-4-trifluoromethylphenyl)]-iodonium toluene-4-sulfonate
CID 129827538
[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564559
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135053911
[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135055710
1-[2,3-Diphenyl-1-(trifluoromethyl)cycloprop-2-en-1-yl]-4-phenylmethoxybenzene
CID 162410354
[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 166440351
[4-(4-Methoxyphenyl)phenyl] 4-methylbenzenesulfonate
CID 11210425

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate?
The IUPAC name of (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate (CID 18683142) is (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate.
What is the SMILES notation for (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate?
The canonical SMILES for (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate is COc1ccc(C(c2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate?
The InChIKey is HBIGYNGZLWVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O4S/c1-19-3-9-25(10-4-19)39-40(36)26-17-15-24(16-18-26)38-23-13-7-21(8-14-23)27(28(30,31)32,29(33,34)35)20-5-11-22(37-2)12-6-20/h3-18H,1-2H3.
What are the key properties of (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate?
(4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate has a molecular weight of 580.55 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate is sourced from PubChem (CID 18683142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).