methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate

C22H22F6O3S2 — CID 169246514

IUPACmethyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate
SMILESCOCCC(c1ccc(SSc2ccc(C(CC(=O)OC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H22F6O3S2/c1-30-12-11-18(21(23,24)25)14-3-7-16(8-4-14)32-33-17-9-5-15(6-10-17)19(22(26,27)28)13-20(29)31-2/h3-10,18-19H,11-13H2,1-2H3
InChIKeyGUZWHEBKIDKFJH-UHFFFAOYSA-N
MW512.54 g/mol
LogP7.38
Rot. Bonds10

About methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate

methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate (PubChem CID 169246514) has the molecular formula C22H22F6O3S2 and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate
PubChem CID169246514
Molecular FormulaC22H22F6O3S2
Molecular Weight512.54 g/mol
Exact Mass512.09
IUPAC Namemethyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate
SMILESCOCCC(c1ccc(SSc2ccc(C(CC(=O)OC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H22F6O3S2/c1-30-12-11-18(21(23,24)25)14-3-7-16(8-4-14)32-33-17-9-5-15(6-10-17)19(22(26,27)28)13-20(29)31-2/h3-10,18-19H,11-13H2,1-2H3
InChIKeyGUZWHEBKIDKFJH-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
CID 71018559
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
CID 122229851
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate (CID 169246514) is methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate is COCCC(c1ccc(SSc2ccc(C(CC(=O)OC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate?
The InChIKey is GUZWHEBKIDKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O3S2/c1-30-12-11-18(21(23,24)25)14-3-7-16(8-4-14)32-33-17-9-5-15(6-10-17)19(22(26,27)28)13-20(29)31-2/h3-10,18-19H,11-13H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate?
methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate has a molecular weight of 512.54 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate is sourced from PubChem (CID 169246514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).