carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene

C22H21F5O4S — CID 159491499

IUPACcarbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)cc1C.O=C=O
InChIInChI=1S/C21H21F5O2S.CO2/c1-3-10-27-19-9-8-18(11-14(19)2)29-13-15(20(22)23)12-28-17-6-4-16(5-7-17)21(24,25)26;2-1-3/h4-9,11H,3,10,12-13H2,1-2H3;
InChIKeyLYGBFUILWJAQGB-UHFFFAOYSA-N
MW476.46 g/mol
LogP6.54
Rot. Bonds9

About carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene

carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene (PubChem CID 159491499) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene.

Molecular Properties

Compound Namecarbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
PubChem CID159491499
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Namecarbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)cc1C.O=C=O
InChIInChI=1S/C21H21F5O2S.CO2/c1-3-10-27-19-9-8-18(11-14(19)2)29-13-15(20(22)23)12-28-17-6-4-16(5-7-17)21(24,25)26;2-1-3/h4-9,11H,3,10,12-13H2,1-2H3;
InChIKeyLYGBFUILWJAQGB-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
CID 162171891
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
1-(4-ethoxy-3-methylphenyl)sulfanyl-3-(4-methylphenoxy)propan-2-one
CID 70658547
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 70657660

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene?
The IUPAC name of carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene (CID 159491499) is carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene.
What is the SMILES notation for carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene?
The canonical SMILES for carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene is CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)cc1C.O=C=O.
What is the InChIKey of carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene?
The InChIKey is LYGBFUILWJAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O2S.CO2/c1-3-10-27-19-9-8-18(11-14(19)2)29-13-15(20(22)23)12-28-17-6-4-16(5-7-17)21(24,25)26;2-1-3/h4-9,11H,3,10,12-13H2,1-2H3;.
What are the key properties of carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene?
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene has a molecular weight of 476.46 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene is sourced from PubChem (CID 159491499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).