4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene

C75H85F11O10S3 — CID 158796777

IUPAC4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)(C(SOOC(F)(F)F)=C1C(F)=C(F)C(F)=C(F)[C-]1F)C(F)(F)F
InChIInChI=1S/C34H39O3S.C22H32O2.C10H14O.C9F11O4S2/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-3-8(2)9-4-6-10(11)7-5-9;10-2-1(3(11)5(13)6(14)4(2)12)7(25-24-23-8(15,16)17)26(21,22)9(18,19)20/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;4-8,11H,3H2,1-2H3;/q+1;;;-1
InChIKeyISYNNIMYALDLQP-UHFFFAOYSA-N
MW1451.67 g/mol
LogP22.47
Rot. Bonds24

About 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene

4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene (PubChem CID 158796777) has the molecular formula C75H85F11O10S3 and a molecular weight of 1451.67 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
PubChem CID158796777
Molecular FormulaC75H85F11O10S3
Molecular Weight1451.67 g/mol
Exact Mass1450.51
IUPAC Name4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)(C(SOOC(F)(F)F)=C1C(F)=C(F)C(F)=C(F)[C-]1F)C(F)(F)F
InChIInChI=1S/C34H39O3S.C22H32O2.C10H14O.C9F11O4S2/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-3-8(2)9-4-6-10(11)7-5-9;10-2-1(3(11)5(13)6(14)4(2)12)7(25-24-23-8(15,16)17)26(21,22)9(18,19)20/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;4-8,11H,3H2,1-2H3;/q+1;;;-1
InChIKeyISYNNIMYALDLQP-UHFFFAOYSA-N
XLogP22.47
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.67
LogP ≤ 522.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene with MolForge

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Related Compounds

1,1,2,2-Tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 140846989
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonic acid
CID 157367274
2-[2-[2-(1-Adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 157379016
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;cyclohexylsulfonyl(trifluoromethylsulfonyl)azanide
CID 157597640
1-Butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 157783943
1-Butan-2-yl-4-[2,3-dimethyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium
CID 157827424
Bis(1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene);1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-butan-2-yl-4-[1-[2-(2-phenylphenoxy)ethoxy]propoxy]benzene;triphenylsulfanium
CID 158006949
2-(1-Adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 158577357
1-Butan-2-yl-4-[3-methyl-1-(3-phenoxypropoxy)-2-phenylbutoxy]benzene;3-butan-2-ylphenol;tris(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]adamantane;1-[(4-butan-2-ylphenoxy)-(2,2,2-trifluoroethoxy)methyl]bicyclo[2.2.1]heptane;1,1,2,2,3,3-hexafluoropropane-1-sulfinate;trifluoro(sulfinatosulfamoyl)methane;triphenylsulfanium
CID 158975685
4-Butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium
CID 159221958
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate
CID 159240002
4-Butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium
CID 159242647

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The IUPAC name of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene (CID 158796777) is 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)(C(SOOC(F)(F)F)=C1C(F)=C(F)C(F)=C(F)[C-]1F)C(F)(F)F.
What is the InChIKey of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The InChIKey is ISYNNIMYALDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O3S.C22H32O2.C10H14O.C9F11O4S2/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-3-8(2)9-4-6-10(11)7-5-9;10-2-1(3(11)5(13)6(14)4(2)12)7(25-24-23-8(15,16)17)26(21,22)9(18,19)20/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;4-8,11H,3H2,1-2H3;/q+1;;;-1.
What are the key properties of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene has a molecular weight of 1451.67 g/mol, XLogP of 22.47, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 158796777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).