2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid

C22H23F3O6S — CID 11751796

IUPAC2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)O
InChIInChI=1S/C22H23F3O6S/c1-15-11-18(7-8-19(15)28-12-20(26)27)32-14-21(30-9-2-10-31-21)13-29-17-5-3-16(4-6-17)22(23,24)25/h3-8,11H,2,9-10,12-14H2,1H3,(H,26,27)
InChIKeyVHMCMZQAVPOZRX-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.78
Rot. Bonds9

About 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11751796) has the molecular formula C22H23F3O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11751796
Molecular FormulaC22H23F3O6S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)O
InChIInChI=1S/C22H23F3O6S/c1-15-11-18(7-8-19(15)28-12-20(26)27)32-14-21(30-9-2-10-31-21)13-29-17-5-3-16(4-6-17)22(23,24)25/h3-8,11H,2,9-10,12-14H2,1H3,(H,26,27)
InChIKeyVHMCMZQAVPOZRX-UHFFFAOYSA-N
XLogP4.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid (CID 11751796) is 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)OCCCO2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is VHMCMZQAVPOZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O6S/c1-15-11-18(7-8-19(15)28-12-20(26)27)32-14-21(30-9-2-10-31-21)13-29-17-5-3-16(4-6-17)22(23,24)25/h3-8,11H,2,9-10,12-14H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 472.48 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxan-2-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11751796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).