5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate

C65H58F10O7S3 — CID 159611195

IUPAC5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1.CCCc1ccc(-c2ccc(C3=[S+]CCCS3)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C29H21F7O2.C19H21S2.C16H16O2.CHF3O3S/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(33,34)37-23-14-12-22(13-15-23)29(35,36)38-24-16-25(30)27(32)26(31)17-24;1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18;2-1(3,4)8(5,6)7/h4-17H,2-3H2,1H3;5-12H,2-4,13-14H2,1H3;4-11H,2-3H2,1H3,(H,17,18);(H,5,6,7)/q;+1;;/p-1
InChIKeyMMSCXTGPDWBMTG-UHFFFAOYSA-M
MW1237.35 g/mol
LogP18.04
Rot. Bonds17

About 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate

5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate (PubChem CID 159611195) has the molecular formula C65H58F10O7S3 and a molecular weight of 1237.35 g/mol. Its IUPAC name is 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
PubChem CID159611195
Molecular FormulaC65H58F10O7S3
Molecular Weight1237.35 g/mol
Exact Mass1236.32
IUPAC Name5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate
SMILESCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1.CCCc1ccc(-c2ccc(C3=[S+]CCCS3)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C29H21F7O2.C19H21S2.C16H16O2.CHF3O3S/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(33,34)37-23-14-12-22(13-15-23)29(35,36)38-24-16-25(30)27(32)26(31)17-24;1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18;2-1(3,4)8(5,6)7/h4-17H,2-3H2,1H3;5-12H,2-4,13-14H2,1H3;4-11H,2-3H2,1H3,(H,17,18);(H,5,6,7)/q;+1;;/p-1
InChIKeyMMSCXTGPDWBMTG-UHFFFAOYSA-M
XLogP18.04
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.35
LogP ≤ 518.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate with MolForge

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Related Compounds

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Bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate
CID 58027781
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Methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol
CID 87417725
Methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol
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CID 87913781
4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate
CID 88864522

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate (CID 159611195) is 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate is CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)cc2)cc1.CCCc1ccc(-c2ccc(C3=[S+]CCCS3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate?
The InChIKey is MMSCXTGPDWBMTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H21F7O2.C19H21S2.C16H16O2.CHF3O3S/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(33,34)37-23-14-12-22(13-15-23)29(35,36)38-24-16-25(30)27(32)26(31)17-24;1-2-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-20-13-3-14-21-19;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18;2-1(3,4)8(5,6)7/h4-17H,2-3H2,1H3;5-12H,2-4,13-14H2,1H3;4-11H,2-3H2,1H3,(H,17,18);(H,5,6,7)/q;+1;;/p-1.
What are the key properties of 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate?
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate has a molecular weight of 1237.35 g/mol, XLogP of 18.04, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene;4-(4-propylphenyl)benzoic acid;2-[4-(4-propylphenyl)phenyl]-5,6-dihydro-4H-1,3-dithiin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 159611195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).